2-cyclopropyl-2-(3,4-dimethylphenyl)azepane

C17H25N — CID 79119285

IUPAC2-cyclopropyl-2-(3,4-dimethylphenyl)azepane
SMILESCc1ccc(C2(C3CC3)CCCCCN2)cc1C
InChIInChI=1S/C17H25N/c1-13-6-7-16(12-14(13)2)17(15-8-9-15)10-4-3-5-11-18-17/h6-7,12,15,18H,3-5,8-11H2,1-2H3
InChIKeyURRSNGWVBCCTRB-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.07
Rot. Bonds2

About 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane

2-cyclopropyl-2-(3,4-dimethylphenyl)azepane (PubChem CID 79119285) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane.

Molecular Properties

Compound Name2-cyclopropyl-2-(3,4-dimethylphenyl)azepane
PubChem CID79119285
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name2-cyclopropyl-2-(3,4-dimethylphenyl)azepane
SMILESCc1ccc(C2(C3CC3)CCCCCN2)cc1C
InChIInChI=1S/C17H25N/c1-13-6-7-16(12-14(13)2)17(15-8-9-15)10-4-3-5-11-18-17/h6-7,12,15,18H,3-5,8-11H2,1-2H3
InChIKeyURRSNGWVBCCTRB-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane?
The IUPAC name of 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane (CID 79119285) is 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane.
What is the SMILES notation for 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane?
The canonical SMILES for 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane is Cc1ccc(C2(C3CC3)CCCCCN2)cc1C.
What is the InChIKey of 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane?
The InChIKey is URRSNGWVBCCTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-13-6-7-16(12-14(13)2)17(15-8-9-15)10-4-3-5-11-18-17/h6-7,12,15,18H,3-5,8-11H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane?
2-cyclopropyl-2-(3,4-dimethylphenyl)azepane has a molecular weight of 243.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3,4-dimethylphenyl)azepane is sourced from PubChem (CID 79119285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).