2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid

C14H19NO3 — CID 106137569

IUPAC2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCC1CCC(O)C1
InChIInChI=1S/C14H19NO3/c1-9-3-2-4-12(14(17)18)13(9)15-8-10-5-6-11(16)7-10/h2-4,10-11,15-16H,5-8H2,1H3,(H,17,18)
InChIKeyGOTPJQAOOGXYRC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.27
Rot. Bonds4

About 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid

2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid (PubChem CID 106137569) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
PubChem CID106137569
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCC1CCC(O)C1
InChIInChI=1S/C14H19NO3/c1-9-3-2-4-12(14(17)18)13(9)15-8-10-5-6-11(16)7-10/h2-4,10-11,15-16H,5-8H2,1H3,(H,17,18)
InChIKeyGOTPJQAOOGXYRC-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

2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
CID 107112271
3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106022154
2-[(3-hydroxycyclopentyl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 106137549
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 107112453
4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
CID 106136559
N-[(3-hydroxycyclopentyl)methyl]-3-methyl-2-nitrobenzamide
CID 103280585
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
CID 106137573
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
3-[[(2,3-dimethylphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270925
2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613
N-[(4-hydroxycyclohexyl)methyl]-2,3-dimethylbenzamide
CID 106123854

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid (CID 106137569) is 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NCC1CCC(O)C1.
What is the InChIKey of 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid?
The InChIKey is GOTPJQAOOGXYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-3-2-4-12(14(17)18)13(9)15-8-10-5-6-11(16)7-10/h2-4,10-11,15-16H,5-8H2,1H3,(H,17,18).
What are the key properties of 2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid?
2-[(3-hydroxycyclopentyl)methylamino]-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-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 106137569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).