2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid

C13H17ClN2O2 — CID 80554039

IUPAC2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCC2CCCNC2)ccc1Cl
InChIInChI=1S/C13H17ClN2O2/c14-12-4-3-10(6-11(12)13(17)18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2,(H,17,18)
InChIKeyXMOHSKLORAAEBW-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.45
Rot. Bonds4

About 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid

2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid (PubChem CID 80554039) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid
PubChem CID80554039
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCC2CCCNC2)ccc1Cl
InChIInChI=1S/C13H17ClN2O2/c14-12-4-3-10(6-11(12)13(17)18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2,(H,17,18)
InChIKeyXMOHSKLORAAEBW-UHFFFAOYSA-N
XLogP2.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554162
N-[4-chloro-3-(piperidin-3-ylmethylamino)phenyl]propanamide
CID 80553647
3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline
CID 80553653
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016
6-(piperidin-3-ylmethylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 80554033
methyl 2-chloro-5-[(2-piperidin-3-ylacetyl)amino]benzoate
CID 62676837
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718
4-methoxy-N-(piperidin-3-ylmethyl)-3-propan-2-ylaniline
CID 115209479
2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
CID 114131828
3-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020017
2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
CID 106137645
2-chloro-5-methylsulfanyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462907

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid (CID 80554039) is 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid is O=C(O)c1cc(NCC2CCCNC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid?
The InChIKey is XMOHSKLORAAEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-12-4-3-10(6-11(12)13(17)18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2,(H,17,18).
What are the key properties of 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid?
2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid has a molecular weight of 268.74 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 80554039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).