3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid

C14H19NO3 — CID 102823120

IUPAC3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCC2CCCC2CO)c1
InChIInChI=1S/C14H19NO3/c16-9-12-5-1-4-11(12)8-15-13-6-2-3-10(7-13)14(17)18/h2-3,6-7,11-12,15-16H,1,4-5,8-9H2,(H,17,18)
InChIKeyFDHLTXIXBGWPFV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.21
Rot. Bonds5

About 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid

3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid (PubChem CID 102823120) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
PubChem CID102823120
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCC2CCCC2CO)c1
InChIInChI=1S/C14H19NO3/c16-9-12-5-1-4-11(12)8-15-13-6-2-3-10(7-13)14(17)18/h2-3,6-7,11-12,15-16H,1,4-5,8-9H2,(H,17,18)
InChIKeyFDHLTXIXBGWPFV-UHFFFAOYSA-N
XLogP2.21
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
3-(thian-2-ylmethylamino)benzoic acid
CID 102823211
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823234
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106493289
[2-[[4-(ethylamino)anilino]methyl]cyclohexyl]methanol
CID 83962394
2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 107276475
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid?
The IUPAC name of 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid (CID 102823120) is 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid is O=C(O)c1cccc(NCC2CCCC2CO)c1.
What is the InChIKey of 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid?
The InChIKey is FDHLTXIXBGWPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-9-12-5-1-4-11(12)8-15-13-6-2-3-10(7-13)14(17)18/h2-3,6-7,11-12,15-16H,1,4-5,8-9H2,(H,17,18).
What are the key properties of 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid?
3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid is sourced from PubChem (CID 102823120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).