IMPPAT Phytochemical information: 
1-Methyl-1-propylhydrazine

1-Methyl-1-propylhydrazine
Summary

SMILES: CCCN(N)C
InChI: InChI=1S/C4H12N2/c1-3-4-6(2)5/h3-5H2,1-2H3
InChIKey: JOFQXPUKJJQCPW-UHFFFAOYSA-N
DeepSMILES: CCCNN)C
Functional groups: CN(C)N
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic nitrogen compounds
ClassyFire Class: Organonitrogen compounds
ClassyFire Subclass: Hydrazines and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
1-methyl-1-propyl-hydrazine
External chemical identifiers:
CID:CID_547724; SureChEMBL:SCHEMBL866694
Chemical structure download


1-Methyl-1-propylhydrazine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 88.15
Log P RDKit 0.2
Topological polar surface area (Å2) RDKit 29.26
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 1
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


1-Methyl-1-propylhydrazine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.38576


1-Methyl-1-propylhydrazine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.55
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No