3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid

C12H16ClNO4 — CID 106162697

IUPAC3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
SMILESCOCC(CCO)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO4/c1-18-7-9(4-5-15)14-11-3-2-8(12(16)17)6-10(11)13/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17)
InChIKeyFVLSTLNJNHOZRK-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.85
Rot. Bonds7

About 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid

3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid (PubChem CID 106162697) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
PubChem CID106162697
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
SMILESCOCC(CCO)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO4/c1-18-7-9(4-5-15)14-11-3-2-8(12(16)17)6-10(11)13/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17)
InChIKeyFVLSTLNJNHOZRK-UHFFFAOYSA-N
XLogP1.85
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid
CID 81089429
4-amino-3-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzamide
CID 106153852
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-4-iodobenzamide
CID 103851083
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162699
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
2-(4-carbamoyl-2-chloroanilino)-3-methoxypropanoic acid
CID 81078412
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162709

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid (CID 106162697) is 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid is COCC(CCO)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The InChIKey is FVLSTLNJNHOZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-18-7-9(4-5-15)14-11-3-2-8(12(16)17)6-10(11)13/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid has a molecular weight of 273.72 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 106162697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).