4,5-dimethyl-6-propan-2-yl-4H-azepine

Name: 4,5-dimethyl-6-propan-2-yl-4H-azepine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₇N — CID 123169431

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4,5-dimethyl-6-propan-2-yl-4H-azepine

SMILESCC1=C(C(C)C)C=NC=CC1C

InChIInChI=1S/C11H17N/c1-8(2)11-7-12-6-5-9(3)10(11)4/h5-9H,1-4H3

InChIKeyHSFOSMYPBMEURQ-UHFFFAOYSA-N

MW163.26 g/mol

LogP3.19

Rot. Bonds1

About 4,5-dimethyl-6-propan-2-yl-4H-azepine

4,5-dimethyl-6-propan-2-yl-4H-azepine (PubChem CID 123169431) has the molecular formula C₁₁H₁₇N and a molecular weight of 163.26 g/mol. Its IUPAC name is 4,5-dimethyl-6-propan-2-yl-4H-azepine.

Molecular Properties

Compound Name	4,5-dimethyl-6-propan-2-yl-4H-azepine
PubChem CID	123169431
Molecular Formula	C₁₁H₁₇N
Molecular Weight	163.26 g/mol
Exact Mass	163.14
IUPAC Name	4,5-dimethyl-6-propan-2-yl-4H-azepine
SMILES	CC1=C(C(C)C)C=NC=CC1C
InChI	InChI=1S/C11H17N/c1-8(2)11-7-12-6-5-9(3)10(11)4/h5-9H,1-4H3
InChIKey	HSFOSMYPBMEURQ-UHFFFAOYSA-N
XLogP	3.19
TPSA	12.36 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	1
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	163.26
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-propan-2-yl-4H-azepine?

The IUPAC name of 4,5-dimethyl-6-propan-2-yl-4H-azepine (CID 123169431) is 4,5-dimethyl-6-propan-2-yl-4H-azepine.

What is the SMILES notation for 4,5-dimethyl-6-propan-2-yl-4H-azepine?

The canonical SMILES for 4,5-dimethyl-6-propan-2-yl-4H-azepine is CC1=C(C(C)C)C=NC=CC1C.

What is the InChIKey of 4,5-dimethyl-6-propan-2-yl-4H-azepine?

The InChIKey is HSFOSMYPBMEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)11-7-12-6-5-9(3)10(11)4/h5-9H,1-4H3.

What are the key properties of 4,5-dimethyl-6-propan-2-yl-4H-azepine?

4,5-dimethyl-6-propan-2-yl-4H-azepine has a molecular weight of 163.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-6-propan-2-yl-4H-azepine is sourced from PubChem (CID 123169431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 123169431 — identifiers, structure, computed properties (public domain)

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