(2R)-2-(3-methylphenyl)azepane

C13H19N — CID 7048257

IUPAC(2R)-2-(3-methylphenyl)azepane
SMILESCc1cccc([C@H]2CCCCCN2)c1
InChIInChI=1S/C13H19N/c1-11-6-5-7-12(10-11)13-8-3-2-4-9-14-13/h5-7,10,13-14H,2-4,8-9H2,1H3/t13-/m1/s1
InChIKeyNJQUNODHZTUWRZ-CYBMUJFWSA-N
MW189.30 g/mol
LogP3.20
Rot. Bonds1

About (2R)-2-(3-methylphenyl)azepane

(2R)-2-(3-methylphenyl)azepane (PubChem CID 7048257) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (2R)-2-(3-methylphenyl)azepane.

Molecular Properties

Compound Name(2R)-2-(3-methylphenyl)azepane
PubChem CID7048257
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(2R)-2-(3-methylphenyl)azepane
SMILESCc1cccc([C@H]2CCCCCN2)c1
InChIInChI=1S/C13H19N/c1-11-6-5-7-12(10-11)13-8-3-2-4-9-14-13/h5-7,10,13-14H,2-4,8-9H2,1H3/t13-/m1/s1
InChIKeyNJQUNODHZTUWRZ-CYBMUJFWSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-methylphenyl)pyrrolidine;hydrochloride
CID 45156256
2-(3-chlorophenyl)azepane;hydrochloride
CID 46835309
2-(6-methylnaphthalen-2-yl)piperidine
CID 116962309
3-[(2S)-piperidin-2-yl]phenol
CID 55277853
(2R)-2-(3-iodophenyl)piperidine
CID 7048045
2-(3-methylsulfonylphenyl)azepane
CID 62544544
(2R)-2-(3-chlorophenyl)piperidine;hydrochloride
CID 154574647
2-[3-(4,4-dimethylcyclohexyl)phenyl]piperidine
CID 117431747
(2S)-2-phenylpiperidine
CID 10997356
2-[3-(2-methylpropyl)phenyl]azepane
CID 116545597
(2S)-2-(3-phenylphenyl)piperidine;hydrochloride
CID 171195217
N-(3-piperidin-2-ylphenyl)sulfanylmethanamine
CID 131995035

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylphenyl)azepane?
The IUPAC name of (2R)-2-(3-methylphenyl)azepane (CID 7048257) is (2R)-2-(3-methylphenyl)azepane.
What is the SMILES notation for (2R)-2-(3-methylphenyl)azepane?
The canonical SMILES for (2R)-2-(3-methylphenyl)azepane is Cc1cccc([C@H]2CCCCCN2)c1.
What is the InChIKey of (2R)-2-(3-methylphenyl)azepane?
The InChIKey is NJQUNODHZTUWRZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19N/c1-11-6-5-7-12(10-11)13-8-3-2-4-9-14-13/h5-7,10,13-14H,2-4,8-9H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-2-(3-methylphenyl)azepane?
(2R)-2-(3-methylphenyl)azepane has a molecular weight of 189.30 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylphenyl)azepane is sourced from PubChem (CID 7048257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).