2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid

C16H23ClN2O2 — CID 62710949

IUPAC2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
SMILESCC1CCCCN1CCCNc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C16H23ClN2O2/c1-12-6-2-3-10-19(12)11-5-9-18-14-8-4-7-13(17)15(14)16(20)21/h4,7-8,12,18H,2-3,5-6,9-11H2,1H3,(H,20,21)
InChIKeyQBOMVIRHMSUPKD-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.71
Rot. Bonds6

About 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid

2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid (PubChem CID 62710949) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
PubChem CID62710949
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
SMILESCC1CCCCN1CCCNc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C16H23ClN2O2/c1-12-6-2-3-10-19(12)11-5-9-18-14-8-4-7-13(17)15(14)16(20)21/h4,7-8,12,18H,2-3,5-6,9-11H2,1H3,(H,20,21)
InChIKeyQBOMVIRHMSUPKD-UHFFFAOYSA-N
XLogP3.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
3-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylic acid
CID 68863364
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-4-carboxylic acid
CID 107553233
6-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]pyridine-3-carboxylic acid
CID 81229069
N-[1-(2-chlorophenyl)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43080661
2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 81273437
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
3,6-dichloro-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-2-carboxamide
CID 43080560
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
2-[3-(2-methylpiperidin-1-yl)propylamino]pyridine-4-carboxylic acid
CID 43176732
5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 62494322

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid (CID 62710949) is 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid is CC1CCCCN1CCCNc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid?
The InChIKey is QBOMVIRHMSUPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-6-2-3-10-19(12)11-5-9-18-14-8-4-7-13(17)15(14)16(20)21/h4,7-8,12,18H,2-3,5-6,9-11H2,1H3,(H,20,21).
What are the key properties of 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid?
2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid has a molecular weight of 310.82 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid is sourced from PubChem (CID 62710949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).