1-[(3-chlorophenyl)methyl]azepane

C13H18ClN — CID 791415

IUPAC1-[(3-chlorophenyl)methyl]azepane
SMILESClc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C13H18ClN/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2
InChIKeyRVGZESGWVBIWFS-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.72
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]azepane

1-[(3-chlorophenyl)methyl]azepane (PubChem CID 791415) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]azepane
PubChem CID791415
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name1-[(3-chlorophenyl)methyl]azepane
SMILESClc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C13H18ClN/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2
InChIKeyRVGZESGWVBIWFS-UHFFFAOYSA-N
XLogP3.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]azepane?
The IUPAC name of 1-[(3-chlorophenyl)methyl]azepane (CID 791415) is 1-[(3-chlorophenyl)methyl]azepane.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]azepane?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]azepane is Clc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]azepane?
The InChIKey is RVGZESGWVBIWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]azepane?
1-[(3-chlorophenyl)methyl]azepane has a molecular weight of 223.75 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]azepane is sourced from PubChem (CID 791415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).