3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid

C11H14ClNO3 — CID 104643847

IUPAC3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-11(16,10(14)15)7-13-6-8-2-4-9(12)5-3-8/h2-5,13,16H,6-7H2,1H3,(H,14,15)
InChIKeyPNVBBKXWCVXZOU-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.27
Rot. Bonds5

About 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid

3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104643847) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104643847
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-11(16,10(14)15)7-13-6-8-2-4-9(12)5-3-8/h2-5,13,16H,6-7H2,1H3,(H,14,15)
InChIKeyPNVBBKXWCVXZOU-UHFFFAOYSA-N
XLogP1.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[(4-hydroxyphenyl)methylamino]-2-methylpropanoic acid
CID 114331776
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045
1-[(4-chlorophenyl)methylamino]-2-methylpropan-2-ol
CID 60885282
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 104643853
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
1-N-[(4-chlorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135848
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643968
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838
N-[(4-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 55193502
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid (CID 104643847) is 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is PNVBBKXWCVXZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-11(16,10(14)15)7-13-6-8-2-4-9(12)5-3-8/h2-5,13,16H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 243.69 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104643847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).