4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid

C12H16ClNO3 — CID 82777064

IUPAC4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
SMILESCN(Cc1ccccc1Cl)CC(O)CC(=O)O
InChIInChI=1S/C12H16ClNO3/c1-14(8-10(15)6-12(16)17)7-9-4-2-3-5-11(9)13/h2-5,10,15H,6-8H2,1H3,(H,16,17)
InChIKeyYXPUBXJBYMASES-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.61
Rot. Bonds6

About 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid

4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid (PubChem CID 82777064) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
PubChem CID82777064
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
SMILESCN(Cc1ccccc1Cl)CC(O)CC(=O)O
InChIInChI=1S/C12H16ClNO3/c1-14(8-10(15)6-12(16)17)7-9-4-2-3-5-11(9)13/h2-5,10,15H,6-8H2,1H3,(H,16,17)
InChIKeyYXPUBXJBYMASES-UHFFFAOYSA-N
XLogP1.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid
CID 63075087
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 63074913
3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 115123086
1-[(2-chlorophenyl)methyl-methylamino]-3-cyclopentylpropan-2-ol
CID 103159801
1-[(2-chlorophenyl)methyl-methylamino]-3-(propylamino)propan-2-ol
CID 61416953
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
1-[(2-chlorophenyl)methyl-methylamino]-3-(cyclopropylamino)propan-2-ol
CID 61416955
1-[(2-chlorophenyl)methyl-methylamino]-3-(2-methoxyethylamino)propan-2-ol
CID 115475001
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
(2S)-1-[(2-chlorophenyl)methyl-[(2S)-2-hydroxypropyl]amino]propan-2-ol
CID 756928

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid (CID 82777064) is 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid is CN(Cc1ccccc1Cl)CC(O)CC(=O)O.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid?
The InChIKey is YXPUBXJBYMASES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14(8-10(15)6-12(16)17)7-9-4-2-3-5-11(9)13/h2-5,10,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid?
4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid has a molecular weight of 257.72 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 82777064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).