4-amino-3-(hydroxymethyl)-2-methylbenzoic acid

C9H11NO3 — CID 70595646

IUPAC4-amino-3-(hydroxymethyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(N)c1CO
InChIInChI=1S/C9H11NO3/c1-5-6(9(12)13)2-3-8(10)7(5)4-11/h2-3,11H,4,10H2,1H3,(H,12,13)
InChIKeyXYPPRWDOAUJQJN-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.77
Rot. Bonds2

About 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid

4-amino-3-(hydroxymethyl)-2-methylbenzoic acid (PubChem CID 70595646) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-(hydroxymethyl)-2-methylbenzoic acid
PubChem CID70595646
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-amino-3-(hydroxymethyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(N)c1CO
InChIInChI=1S/C9H11NO3/c1-5-6(9(12)13)2-3-8(10)7(5)4-11/h2-3,11H,4,10H2,1H3,(H,12,13)
InChIKeyXYPPRWDOAUJQJN-UHFFFAOYSA-N
XLogP0.77
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4-diamino-2-(hydroxymethyl)benzoic acid
CID 163777335
2,3-dimethylterephthalic acid
CID 158313107
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid
CID 89028194
2-amino-3-methyl-4-sulfanylbenzoic acid
CID 174249860
3-amino-2-methyl-4-propanimidoylbenzoic acid
CID 129029068
4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid
CID 122668907
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
3-amino-2-ethylbenzoic acid
CID 18185344
CID 163759567
CID 163759567
2,3-dimethylbenzene-1,4-diamine;oxalic acid
CID 70167322
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid?
The IUPAC name of 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid (CID 70595646) is 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid?
The canonical SMILES for 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(N)c1CO.
What is the InChIKey of 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid?
The InChIKey is XYPPRWDOAUJQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5-6(9(12)13)2-3-8(10)7(5)4-11/h2-3,11H,4,10H2,1H3,(H,12,13).
What are the key properties of 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid?
4-amino-3-(hydroxymethyl)-2-methylbenzoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(hydroxymethyl)-2-methylbenzoic acid is sourced from PubChem (CID 70595646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).