2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid

C15H21NO3 — CID 115360531

IUPAC2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCC2(CO)CCCC2)c(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-4-5-13(12(8-11)14(18)19)16-9-15(10-17)6-2-3-7-15/h4-5,8,16-17H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyVVSBNQQLRWQWGB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.66
Rot. Bonds5

About 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid

2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid (PubChem CID 115360531) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
PubChem CID115360531
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCC2(CO)CCCC2)c(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-4-5-13(12(8-11)14(18)19)16-9-15(10-17)6-2-3-7-15/h4-5,8,16-17H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyVVSBNQQLRWQWGB-UHFFFAOYSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103967280
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid
CID 106101904
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
CID 103968378
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-3-methylbenzamide
CID 81413360
2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472
[1-[(4-amino-2-methylanilino)methyl]cyclopentyl]methanol
CID 115358022
3-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridine-4-carboxylic acid
CID 103968372
3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103968375

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid (CID 115360531) is 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid is Cc1ccc(NCC2(CO)CCCC2)c(C(=O)O)c1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid?
The InChIKey is VVSBNQQLRWQWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-4-5-13(12(8-11)14(18)19)16-9-15(10-17)6-2-3-7-15/h4-5,8,16-17H,2-3,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid?
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 115360531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).