2-[(3-chlorophenyl)methyl]azepane

C13H18ClN — CID 5094056

IUPAC2-[(3-chlorophenyl)methyl]azepane
SMILESClc1cccc(CC2CCCCCN2)c1
InChIInChI=1S/C13H18ClN/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-15-13/h4-6,9,13,15H,1-3,7-8,10H2
InChIKeyXCYILRUWBQGYIA-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.41
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]azepane

2-[(3-chlorophenyl)methyl]azepane (PubChem CID 5094056) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]azepane.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]azepane
PubChem CID5094056
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name2-[(3-chlorophenyl)methyl]azepane
SMILESClc1cccc(CC2CCCCCN2)c1
InChIInChI=1S/C13H18ClN/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-15-13/h4-6,9,13,15H,1-3,7-8,10H2
InChIKeyXCYILRUWBQGYIA-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-[(3-fluorophenyl)methyl]azepane
CID 62544707
2-[2-(3-chlorophenyl)ethyl]pyrrolidine
CID 82077914
2-[(3-methylsulfanylphenyl)methyl]piperidine
CID 117317206
2-[(3-chloro-5-methylphenyl)methyl]piperidine
CID 84688929
2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071001
(2S)-2-[(3-chlorophenyl)methoxymethyl]pyrrolidine
CID 35754000
1-(3-chlorophenyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 122557133
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperidine
CID 117360963
3-[(3-chlorophenyl)methyl]thiomorpholine
CID 82288156
1-[3-(piperidin-2-ylmethyl)phenyl]ethanol
CID 117118064
N-[(3-chlorophenyl)methyl]-2-piperidin-2-ylethanesulfonamide
CID 62532081

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]azepane?
The IUPAC name of 2-[(3-chlorophenyl)methyl]azepane (CID 5094056) is 2-[(3-chlorophenyl)methyl]azepane.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]azepane?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]azepane is Clc1cccc(CC2CCCCCN2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]azepane?
The InChIKey is XCYILRUWBQGYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-15-13/h4-6,9,13,15H,1-3,7-8,10H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]azepane?
2-[(3-chlorophenyl)methyl]azepane has a molecular weight of 223.75 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]azepane is sourced from PubChem (CID 5094056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).