Summary

IMPPAT Phytochemical identifier: IMPHY016724

Phytochemical name: 3-Isopropoxyaniline

Synonymous chemical names:
m-isopropoxyaniline

External chemical identifiers:
CID:573220, ZINC:ZINC000002510237, SureChEMBL:SCHEMBL105230, MolPort-001-791-721

---

Chemical structure information

SMILES:
CC(Oc1cccc(c1)N)C

InChI:
InChI=1S/C9H13NO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,10H2,1-2H3

InChIKey:
QMGBIPKOKCSUCL-UHFFFAOYSA-N

DeepSMILES:
CCOcccccc6)N)))))))C

Functional groups:
cN, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol ethers

ClassyFire Subclass: Aminophenyl ethers

NP-Likeness score: -1.164

---

Chemical structure download