[2-(azepan-1-yl)-5-chlorophenyl]methanamine

C13H19ClN2 — CID 62493124

IUPAC[2-(azepan-1-yl)-5-chlorophenyl]methanamine
SMILESNCc1cc(Cl)ccc1N1CCCCCC1
InChIInChI=1S/C13H19ClN2/c14-12-5-6-13(11(9-12)10-15)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2
InChIKeyXIQRMSFIDVAOIZ-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.18
Rot. Bonds2

About [2-(azepan-1-yl)-5-chlorophenyl]methanamine

[2-(azepan-1-yl)-5-chlorophenyl]methanamine (PubChem CID 62493124) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is [2-(azepan-1-yl)-5-chlorophenyl]methanamine.

Molecular Properties

Compound Name[2-(azepan-1-yl)-5-chlorophenyl]methanamine
PubChem CID62493124
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name[2-(azepan-1-yl)-5-chlorophenyl]methanamine
SMILESNCc1cc(Cl)ccc1N1CCCCCC1
InChIInChI=1S/C13H19ClN2/c14-12-5-6-13(11(9-12)10-15)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2
InChIKeyXIQRMSFIDVAOIZ-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-5-chlorophenyl]methanamine?
The IUPAC name of [2-(azepan-1-yl)-5-chlorophenyl]methanamine (CID 62493124) is [2-(azepan-1-yl)-5-chlorophenyl]methanamine.
What is the SMILES notation for [2-(azepan-1-yl)-5-chlorophenyl]methanamine?
The canonical SMILES for [2-(azepan-1-yl)-5-chlorophenyl]methanamine is NCc1cc(Cl)ccc1N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-5-chlorophenyl]methanamine?
The InChIKey is XIQRMSFIDVAOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c14-12-5-6-13(11(9-12)10-15)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2.
What are the key properties of [2-(azepan-1-yl)-5-chlorophenyl]methanamine?
[2-(azepan-1-yl)-5-chlorophenyl]methanamine has a molecular weight of 238.76 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-5-chlorophenyl]methanamine is sourced from PubChem (CID 62493124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).