2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid

C13H17NO4 — CID 106101904

IUPAC2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCC2(O)CCOC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9-2-3-11(10(6-9)12(15)16)14-7-13(17)4-5-18-8-13/h2-3,6,14,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyJFVAZMNHXIULLI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.26
Rot. Bonds4

About 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid

2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid (PubChem CID 106101904) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid
PubChem CID106101904
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCC2(O)CCOC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9-2-3-11(10(6-9)12(15)16)14-7-13(17)4-5-18-8-13/h2-3,6,14,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyJFVAZMNHXIULLI-UHFFFAOYSA-N
XLogP1.26
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
6-[(3-hydroxyoxolan-3-yl)methylamino]-2-methylpyridine-3-carboxylic acid
CID 114143616
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531
3-[[(5-methyl-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 103847710
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
4-amino-N-ethyl-2-[(3-hydroxyoxolan-3-yl)methylamino]benzamide
CID 106099441
(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849225
2-[(3-hydroxyoxolan-3-yl)methylamino]-N-(4-methylphenyl)propanamide
CID 106100830
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501
3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol
CID 113337725
3-[[1-(3-methylphenyl)ethylamino]methyl]oxolan-3-ol
CID 103904871
3-[[(2-chloro-4-methylphenyl)methylamino]methyl]oxolan-3-ol
CID 106100587

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid (CID 106101904) is 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid is Cc1ccc(NCC2(O)CCOC2)c(C(=O)O)c1.
What is the InChIKey of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid?
The InChIKey is JFVAZMNHXIULLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-2-3-11(10(6-9)12(15)16)14-7-13(17)4-5-18-8-13/h2-3,6,14,17H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid?
2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 106101904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).