(2S)-2-(4-methoxy-2-methylphenyl)azepane

C14H21NO — CID 26189003

IUPAC(2S)-2-(4-methoxy-2-methylphenyl)azepane
SMILESCOc1ccc([C@@H]2CCCCCN2)c(C)c1
InChIInChI=1S/C14H21NO/c1-11-10-12(16-2)7-8-13(11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3/t14-/m0/s1
InChIKeyYYLNOIHGYAHXEM-AWEZNQCLSA-N
MW219.33 g/mol
LogP3.21
Rot. Bonds2

About (2S)-2-(4-methoxy-2-methylphenyl)azepane

(2S)-2-(4-methoxy-2-methylphenyl)azepane (PubChem CID 26189003) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-2-methylphenyl)azepane.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-2-methylphenyl)azepane
PubChem CID26189003
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(2S)-2-(4-methoxy-2-methylphenyl)azepane
SMILESCOc1ccc([C@@H]2CCCCCN2)c(C)c1
InChIInChI=1S/C14H21NO/c1-11-10-12(16-2)7-8-13(11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3/t14-/m0/s1
InChIKeyYYLNOIHGYAHXEM-AWEZNQCLSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(4-methoxy-2-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

(2R)-2-(4-methoxy-2-methylphenyl)azetidine
CID 130623728
(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
2-(2-bromo-4-methoxyphenyl)piperidine
CID 82625568
(2R)-2-(2,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171195361
2-(2-bromo-5-methoxyphenyl)azepane
CID 62543075
(2S)-2-(2-fluoro-4-methoxyphenyl)piperidine;hydrochloride
CID 171194833
2-(azepan-2-yl)-5-methoxybenzoic acid
CID 12784739
4-methoxy-2-[(2R)-piperidin-2-yl]phenol
CID 131513044
4-methoxy-2-[(2S)-piperidin-2-yl]phenol
CID 131531573
2-[5-methoxy-2-(methoxymethyl)phenyl]piperidine
CID 117343126
(2S)-2-(4-fluoro-2-methylphenyl)piperidine
CID 55278633
5-methoxy-2-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171195842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-2-methylphenyl)azepane?
The IUPAC name of (2S)-2-(4-methoxy-2-methylphenyl)azepane (CID 26189003) is (2S)-2-(4-methoxy-2-methylphenyl)azepane.
What is the SMILES notation for (2S)-2-(4-methoxy-2-methylphenyl)azepane?
The canonical SMILES for (2S)-2-(4-methoxy-2-methylphenyl)azepane is COc1ccc([C@@H]2CCCCCN2)c(C)c1.
What is the InChIKey of (2S)-2-(4-methoxy-2-methylphenyl)azepane?
The InChIKey is YYLNOIHGYAHXEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21NO/c1-11-10-12(16-2)7-8-13(11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-2-methylphenyl)azepane?
(2S)-2-(4-methoxy-2-methylphenyl)azepane has a molecular weight of 219.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-2-methylphenyl)azepane is sourced from PubChem (CID 26189003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).