2-[3-(2-methylpropyl)phenyl]azepane

C16H25N — CID 116545597

IUPAC2-[3-(2-methylpropyl)phenyl]azepane
SMILESCC(C)Cc1cccc(C2CCCCCN2)c1
InChIInChI=1S/C16H25N/c1-13(2)11-14-7-6-8-15(12-14)16-9-4-3-5-10-17-16/h6-8,12-13,16-17H,3-5,9-11H2,1-2H3
InChIKeySXJMXQZOJQGPGN-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.09
Rot. Bonds3

About 2-[3-(2-methylpropyl)phenyl]azepane

2-[3-(2-methylpropyl)phenyl]azepane (PubChem CID 116545597) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)phenyl]azepane.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)phenyl]azepane
PubChem CID116545597
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name2-[3-(2-methylpropyl)phenyl]azepane
SMILESCC(C)Cc1cccc(C2CCCCCN2)c1
InChIInChI=1S/C16H25N/c1-13(2)11-14-7-6-8-15(12-14)16-9-4-3-5-10-17-16/h6-8,12-13,16-17H,3-5,9-11H2,1-2H3
InChIKeySXJMXQZOJQGPGN-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(3-methylphenyl)azepane
CID 7048257
2-[3-(2-methylpropyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 59601190
1-(3-piperidin-2-ylphenyl)ethanol
CID 117116288
1-cyclobutyl-3-(2-methylpropyl)benzene
CID 169137072
2-[3-(2,2-difluoropropyl)phenyl]pyrrolidine
CID 84689852
2-(3-chlorophenyl)azepane;hydrochloride
CID 46835309
2-[3-(2-methylpropoxy)phenyl]pyrrolidine
CID 77131627
(2R)-2-(3-iodophenyl)piperidine
CID 7048045
3-[(2S)-piperidin-2-yl]phenol
CID 55277853
2-(3-methylsulfonylphenyl)azepane
CID 62544544
(2R)-2-(3-chlorophenyl)piperidine;hydrochloride
CID 154574647
2-[3-(4,4-dimethylcyclohexyl)phenyl]piperidine
CID 117431747

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)phenyl]azepane?
The IUPAC name of 2-[3-(2-methylpropyl)phenyl]azepane (CID 116545597) is 2-[3-(2-methylpropyl)phenyl]azepane.
What is the SMILES notation for 2-[3-(2-methylpropyl)phenyl]azepane?
The canonical SMILES for 2-[3-(2-methylpropyl)phenyl]azepane is CC(C)Cc1cccc(C2CCCCCN2)c1.
What is the InChIKey of 2-[3-(2-methylpropyl)phenyl]azepane?
The InChIKey is SXJMXQZOJQGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-13(2)11-14-7-6-8-15(12-14)16-9-4-3-5-10-17-16/h6-8,12-13,16-17H,3-5,9-11H2,1-2H3.
What are the key properties of 2-[3-(2-methylpropyl)phenyl]azepane?
2-[3-(2-methylpropyl)phenyl]azepane has a molecular weight of 231.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)phenyl]azepane is sourced from PubChem (CID 116545597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).