2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid

C14H19NO3 — CID 114179226

IUPAC2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC1CCCC1CO
InChIInChI=1S/C14H19NO3/c1-9-4-2-6-11(14(17)18)13(9)15-12-7-3-5-10(12)8-16/h2,4,6,10,12,15-16H,3,5,7-8H2,1H3,(H,17,18)
InChIKeyLEXJRYJOKVPJLJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.27
Rot. Bonds4

About 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid

2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid (PubChem CID 114179226) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid
PubChem CID114179226
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC1CCCC1CO
InChIInChI=1S/C14H19NO3/c1-9-4-2-6-11(14(17)18)13(9)15-12-7-3-5-10(12)8-16/h2,4,6,10,12,15-16H,3,5,7-8H2,1H3,(H,17,18)
InChIKeyLEXJRYJOKVPJLJ-UHFFFAOYSA-N
XLogP2.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(hydroxymethyl)cyclopentyl]-2-iodo-3-methylbenzamide
CID 113254999
2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
2-[[2-(hydroxymethyl)cyclopentyl]amino]quinoline-5-carboxylic acid
CID 106361777
2-[[2-(hydroxymethyl)cyclopentyl]amino]pyridine-3-carboxylic acid
CID 106361785
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-methylbenzoic acid
CID 106361825
2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
CID 107112271
2-chloro-6-[[2-(hydroxymethyl)cyclopentyl]amino]benzoic acid
CID 106364838
3-methyl-2-(oxan-3-ylamino)benzoic acid
CID 107112191
2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid
CID 107112265
3-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazine-4-carboxylic acid
CID 114179237
3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid
CID 114124313
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid?
The IUPAC name of 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid (CID 114179226) is 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC1CCCC1CO.
What is the InChIKey of 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid?
The InChIKey is LEXJRYJOKVPJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-4-2-6-11(14(17)18)13(9)15-12-7-3-5-10(12)8-16/h2,4,6,10,12,15-16H,3,5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid?
2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 114179226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).