3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid

C13H16ClNO3 — CID 106364831

IUPAC3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CCCC2CO)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c14-10-6-8(13(17)18)4-5-12(10)15-11-3-1-2-9(11)7-16/h4-6,9,11,15-16H,1-3,7H2,(H,17,18)
InChIKeyWHUFPIBIAJDCOL-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.61
Rot. Bonds4

About 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid

3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid (PubChem CID 106364831) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid
PubChem CID106364831
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CCCC2CO)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c14-10-6-8(13(17)18)4-5-12(10)15-11-3-1-2-9(11)7-16/h4-6,9,11,15-16H,1-3,7H2,(H,17,18)
InChIKeyWHUFPIBIAJDCOL-UHFFFAOYSA-N
XLogP2.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-amino-2-chloroanilino)cyclopentyl]methanol
CID 106359015
5-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]benzoic acid
CID 114178785
2-chloro-6-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid
CID 106364838
4-[(2-aminocyclopentyl)amino]-3-chlorobenzamide
CID 63251907
3-chloro-4-hydroxy-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 113339750
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-methylbenzoic acid
CID 106361825
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
[2-(4-amino-2-bromoanilino)cyclopentyl]methanol
CID 106358958
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
3-amino-4-[[2-(hydroxymethyl)cyclopentyl]amino]-N,N-dimethylbenzamide
CID 106358993
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872961
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
CID 106361797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid (CID 106364831) is 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid is O=C(O)c1ccc(NC2CCCC2CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid?
The InChIKey is WHUFPIBIAJDCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-10-6-8(13(17)18)4-5-12(10)15-11-3-1-2-9(11)7-16/h4-6,9,11,15-16H,1-3,7H2,(H,17,18).
What are the key properties of 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid?
3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid is sourced from PubChem (CID 106364831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).