2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid

C12H18N2O4 — CID 171881931

IUPAC2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C(O)C(O)CCN)c1
InChIInChI=1S/C12H18N2O4/c1-6-4-7(11(16)9(15)2-3-13)10(14)8(5-6)12(17)18/h4-5,9,11,15-16H,2-3,13-14H2,1H3,(H,17,18)
InChIKeyGFIIGHQEGIKHLC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.02
Rot. Bonds5

About 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid

2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid (PubChem CID 171881931) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
PubChem CID171881931
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C(O)C(O)CCN)c1
InChIInChI=1S/C12H18N2O4/c1-6-4-7(11(16)9(15)2-3-13)10(14)8(5-6)12(17)18/h4-5,9,11,15-16H,2-3,13-14H2,1H3,(H,17,18)
InChIKeyGFIIGHQEGIKHLC-UHFFFAOYSA-N
XLogP0.02
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171880139
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 171901640
4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol
CID 171881305
2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 170826695
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171890878
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid?
The IUPAC name of 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid (CID 171881931) is 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid?
The canonical SMILES for 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)c(N)c(C(O)C(O)CCN)c1.
What is the InChIKey of 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid?
The InChIKey is GFIIGHQEGIKHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-6-4-7(11(16)9(15)2-3-13)10(14)8(5-6)12(17)18/h4-5,9,11,15-16H,2-3,13-14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid?
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.02, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid is sourced from PubChem (CID 171881931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).