2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane

C18H29N — CID 115059409

IUPAC2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane
SMILESCc1cccc(C2(CC(C)(C)C)CCCCCN2)c1
InChIInChI=1S/C18H29N/c1-15-9-8-10-16(13-15)18(14-17(2,3)4)11-6-5-7-12-19-18/h8-10,13,19H,5-7,11-12,14H2,1-4H3
InChIKeyYJZDABFLOWUABC-UHFFFAOYSA-N
MW259.44 g/mol
LogP4.79
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane

2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane (PubChem CID 115059409) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane
PubChem CID115059409
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane
SMILESCc1cccc(C2(CC(C)(C)C)CCCCCN2)c1
InChIInChI=1S/C18H29N/c1-15-9-8-10-16(13-15)18(14-17(2,3)4)11-6-5-7-12-19-18/h8-10,13,19H,5-7,11-12,14H2,1-4H3
InChIKeyYJZDABFLOWUABC-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,2-dimethylpropyl)-2-(3-methylphenyl)pyrrolidine
CID 115058613
2-(methoxymethyl)-2-(3-methylphenyl)piperidine
CID 117272068
2-(2,2-dimethylpropyl)-2-phenylpyrrolidine
CID 115058598
2-(2,2-dimethylpropyl)-2-(4-fluorophenyl)piperidine
CID 115058723
2-(3-chlorophenyl)-2-ethylpiperidine
CID 115058675
1-methyl-3-[1-(3-methylphenyl)cyclohexyl]benzene
CID 19798314
2-(3-bromophenyl)-2-propylpiperidine
CID 115058689
2-phenyl-2-propylazepane
CID 79117631
2-ethyl-2-(3-fluoro-5-methylphenyl)azepane
CID 79704729
2-ethyl-2-naphthalen-2-ylazepane
CID 79119079
[2-(4-methylphenyl)piperidin-2-yl]methanamine
CID 115059311
2-[2-(3-fluorophenyl)piperidin-2-yl]ethanamine
CID 115059371

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane?
The IUPAC name of 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane (CID 115059409) is 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane?
The canonical SMILES for 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane is Cc1cccc(C2(CC(C)(C)C)CCCCCN2)c1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane?
The InChIKey is YJZDABFLOWUABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-15-9-8-10-16(13-15)18(14-17(2,3)4)11-6-5-7-12-19-18/h8-10,13,19H,5-7,11-12,14H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane?
2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane has a molecular weight of 259.44 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-2-(3-methylphenyl)azepane is sourced from PubChem (CID 115059409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).