3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride

C14H19Cl2NO2 — CID 166594028

IUPAC3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
SMILESCC1CCCCN1Cc1ccc(C(=O)O)cc1Cl.Cl
InChIInChI=1S/C14H18ClNO2.ClH/c1-10-4-2-3-7-16(10)9-12-6-5-11(14(17)18)8-13(12)15;/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18);1H
InChIKeyWNHMJSFGOPNLKM-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.83
Rot. Bonds3

About 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride

3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride (PubChem CID 166594028) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
PubChem CID166594028
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
SMILESCC1CCCCN1Cc1ccc(C(=O)O)cc1Cl.Cl
InChIInChI=1S/C14H18ClNO2.ClH/c1-10-4-2-3-7-16(10)9-12-6-5-11(14(17)18)8-13(12)15;/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18);1H
InChIKeyWNHMJSFGOPNLKM-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid
CID 165458505
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
[3-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 102662791
4-[(4-amino-2-methylpiperidin-1-yl)methyl]-3-chlorobenzamide
CID 102669340
4,5-dichloro-2-[(2-methylpiperidin-1-yl)methyl]phenol;methanol
CID 156723320
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
[3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone
CID 67278379
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744992
4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
CID 122029492

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride?
The IUPAC name of 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride (CID 166594028) is 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride is CC1CCCCN1Cc1ccc(C(=O)O)cc1Cl.Cl.
What is the InChIKey of 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride?
The InChIKey is WNHMJSFGOPNLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2.ClH/c1-10-4-2-3-7-16(10)9-12-6-5-11(14(17)18)8-13(12)15;/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18);1H.
What are the key properties of 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride?
3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride has a molecular weight of 304.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 166594028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).