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

C11H15NO4 — CID 171881130

IUPAC2-(4-amino-1,2-dihydroxybutyl)benzoic acid
SMILESNCCC(O)C(O)c1ccccc1C(=O)O
InChIInChI=1S/C11H15NO4/c12-6-5-9(13)10(14)7-3-1-2-4-8(7)11(15)16/h1-4,9-10,13-14H,5-6,12H2,(H,15,16)
InChIKeyPLYRXSUDWJFGEZ-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.13
Rot. Bonds5

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

2-(4-amino-1,2-dihydroxybutyl)benzoic acid (PubChem CID 171881130) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxybutyl)benzoic acid
PubChem CID171881130
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(4-amino-1,2-dihydroxybutyl)benzoic acid
SMILESNCCC(O)C(O)c1ccccc1C(=O)O
InChIInChI=1S/C11H15NO4/c12-6-5-9(13)10(14)7-3-1-2-4-8(7)11(15)16/h1-4,9-10,13-14H,5-6,12H2,(H,15,16)
InChIKeyPLYRXSUDWJFGEZ-UHFFFAOYSA-N
XLogP0.13
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylic acid
CID 171881352
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
2-(4-chloro-1,2-dihydroxybutyl)benzamide
CID 171894927
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)benzoic acid (CID 171881130) is 2-(4-amino-1,2-dihydroxybutyl)benzoic acid.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The canonical SMILES for 2-(4-amino-1,2-dihydroxybutyl)benzoic acid is NCCC(O)C(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The InChIKey is PLYRXSUDWJFGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c12-6-5-9(13)10(14)7-3-1-2-4-8(7)11(15)16/h1-4,9-10,13-14H,5-6,12H2,(H,15,16).
What are the key properties of 2-(4-amino-1,2-dihydroxybutyl)benzoic acid?
2-(4-amino-1,2-dihydroxybutyl)benzoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2-dihydroxybutyl)benzoic acid is sourced from PubChem (CID 171881130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).