3-(azepan-1-ylmethyl)benzoic acid;hydrochloride

C14H20ClNO2 — CID 138113123

IUPAC3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C14H19NO2.ClH/c16-14(17)13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15;/h5-7,10H,1-4,8-9,11H2,(H,16,17);1H
InChIKeyRLAPOCCXKANNEY-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.18
Rot. Bonds3

About 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride

3-(azepan-1-ylmethyl)benzoic acid;hydrochloride (PubChem CID 138113123) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
PubChem CID138113123
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C14H19NO2.ClH/c16-14(17)13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15;/h5-7,10H,1-4,8-9,11H2,(H,16,17);1H
InChIKeyRLAPOCCXKANNEY-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
(3-chlorophenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724741
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
(2-methylphenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724725

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride?
The IUPAC name of 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride (CID 138113123) is 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride?
The canonical SMILES for 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride?
The InChIKey is RLAPOCCXKANNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c16-14(17)13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15;/h5-7,10H,1-4,8-9,11H2,(H,16,17);1H.
What are the key properties of 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride?
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 138113123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).