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

C11H16N2O4 — CID 171881718

IUPAC3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
SMILESNCCC(O)C(O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H16N2O4/c12-4-3-9(14)10(15)7-2-1-6(11(16)17)5-8(7)13/h1-2,5,9-10,14-15H,3-4,12-13H2,(H,16,17)
InChIKeyPVVHYBXYEMFQMX-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.29
Rot. Bonds5

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

3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid (PubChem CID 171881718) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
PubChem CID171881718
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
SMILESNCCC(O)C(O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H16N2O4/c12-4-3-9(14)10(15)7-2-1-6(11(16)17)5-8(7)13/h1-2,5,9-10,14-15H,3-4,12-13H2,(H,16,17)
InChIKeyPVVHYBXYEMFQMX-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

3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The IUPAC name of 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid (CID 171881718) is 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The canonical SMILES for 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid is NCCC(O)C(O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The InChIKey is PVVHYBXYEMFQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c12-4-3-9(14)10(15)7-2-1-6(11(16)17)5-8(7)13/h1-2,5,9-10,14-15H,3-4,12-13H2,(H,16,17).
What are the key properties of 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid?
3-amino-4-(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 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid is sourced from PubChem (CID 171881718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).