3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine

Name: 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₇N — CID 156532592

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

IUPAC3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine

SMILESCC1(C)C=CC2=C(C=N1)CCCC2

InChIInChI=1S/C12H17N/c1-12(2)8-7-10-5-3-4-6-11(10)9-13-12/h7-9H,3-6H2,1-2H3

InChIKeyFBWIRZRAWZBDKX-UHFFFAOYSA-N

MW175.28 g/mol

LogP3.28

Rot. Bonds

About 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine

3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine (PubChem CID 156532592) has the molecular formula C₁₂H₁₇N and a molecular weight of 175.28 g/mol. Its IUPAC name is 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name	3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine
PubChem CID	156532592
Molecular Formula	C₁₂H₁₇N
Molecular Weight	175.28 g/mol
Exact Mass	175.14
IUPAC Name	3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine
SMILES	CC1(C)C=CC2=C(C=N1)CCCC2
InChI	InChI=1S/C12H17N/c1-12(2)8-7-10-5-3-4-6-11(10)9-13-12/h7-9H,3-6H2,1-2H3
InChIKey	FBWIRZRAWZBDKX-UHFFFAOYSA-N
XLogP	3.28
TPSA	12.36 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	175.28
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine?

The IUPAC name of 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine (CID 156532592) is 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine.

What is the SMILES notation for 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine?

The canonical SMILES for 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine is CC1(C)C=CC2=C(C=N1)CCCC2.

What is the InChIKey of 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine?

The InChIKey is FBWIRZRAWZBDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2)8-7-10-5-3-4-6-11(10)9-13-12/h7-9H,3-6H2,1-2H3.

What are the key properties of 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine?

3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine has a molecular weight of 175.28 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-6,7,8,9-tetrahydro-2-benzazepine is sourced from PubChem (CID 156532592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 156532592 — identifiers, structure, computed properties (public domain)

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