2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid

C11H16N2O4 — CID 171881717

IUPAC2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
SMILESNCCC(O)C(O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C11H16N2O4/c12-5-4-8(14)10(15)6-2-1-3-7(9(6)13)11(16)17/h1-3,8,10,14-15H,4-5,12-13H2,(H,16,17)
InChIKeyQXDQGZSTSCJMLH-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.29
Rot. Bonds5

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

2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid (PubChem CID 171881717) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
PubChem CID171881717
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
SMILESNCCC(O)C(O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C11H16N2O4/c12-5-4-8(14)10(15)6-2-1-3-7(9(6)13)11(16)17/h1-3,8,10,14-15H,4-5,12-13H2,(H,16,17)
InChIKeyQXDQGZSTSCJMLH-UHFFFAOYSA-N
XLogP-0.29
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.29
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-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
2-amino-3-(dichloromethyl)benzoic acid
CID 19064080
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
2-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylic acid
CID 171881352
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The IUPAC name of 2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid (CID 171881717) is 2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The canonical SMILES for 2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid is NCCC(O)C(O)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The InChIKey is QXDQGZSTSCJMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c12-5-4-8(14)10(15)6-2-1-3-7(9(6)13)11(16)17/h1-3,8,10,14-15H,4-5,12-13H2,(H,16,17).
What are the key properties of 2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid?
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.29, 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)benzoic acid is sourced from PubChem (CID 171881717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).