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

C14H19NO3 — CID 106362458

IUPAC3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCCC2CO)c1
InChIInChI=1S/C14H19NO3/c16-9-12-5-2-6-13(12)15-8-10-3-1-4-11(7-10)14(17)18/h1,3-4,7,12-13,15-16H,2,5-6,8-9H2,(H,17,18)
InChIKeyKLUFYPOOOAUYAV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.64
Rot. Bonds5

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

3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid (PubChem CID 106362458) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
PubChem CID106362458
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCCC2CO)c1
InChIInChI=1S/C14H19NO3/c16-9-12-5-2-6-13(12)15-8-10-3-1-4-11(7-10)14(17)18/h1,3-4,7,12-13,15-16H,2,5-6,8-9H2,(H,17,18)
InChIKeyKLUFYPOOOAUYAV-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-ethylcyclopentyl)amino]methyl]benzoic acid
CID 122031906
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
3-[[(2-methoxycyclopentyl)amino]methyl]benzoic acid
CID 103248532
5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106362472
3-[[(2-methylcyclopentyl)amino]methyl]benzamide
CID 63277760
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid
CID 122033784
[2-[(3,4-dibromophenyl)methylamino]cyclohexyl]methanol
CID 113255328
3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823120
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
[2-[(3,5-difluorophenyl)methylamino]cyclopentyl]methanol
CID 113338463
[2-[(4-cyclopropylphenyl)methylamino]cyclopentyl]methanol
CID 106359397

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid (CID 106362458) is 3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC2CCCC2CO)c1.
What is the InChIKey of 3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid?
The InChIKey is KLUFYPOOOAUYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-9-12-5-2-6-13(12)15-8-10-3-1-4-11(7-10)14(17)18/h1,3-4,7,12-13,15-16H,2,5-6,8-9H2,(H,17,18).
What are the key properties of 3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid?
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.64, 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]amino]methyl]benzoic acid is sourced from PubChem (CID 106362458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).