3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid

C17H18ClNO2 — CID 63075087

IUPAC3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid
SMILESCN(Cc1ccccc1Cl)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H18ClNO2/c1-19(11-14-9-5-6-10-16(14)18)12-15(17(20)21)13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,20,21)
InChIKeyZEBXBCLKWSLIPT-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.64
Rot. Bonds6

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

3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid (PubChem CID 63075087) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid
PubChem CID63075087
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid
SMILESCN(Cc1ccccc1Cl)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H18ClNO2/c1-19(11-14-9-5-6-10-16(14)18)12-15(17(20)21)13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,20,21)
InChIKeyZEBXBCLKWSLIPT-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82777064
2-[(2-chlorophenyl)methyl-methylamino]-2-phenylacetic acid
CID 61416812
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
2-[(2-chlorophenyl)methyl-methylamino]-2-phenylacetamide
CID 46678627
3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid
CID 63072802
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
1-[(2-chlorophenyl)methyl-methylamino]-4,4-dimethylpentan-3-one
CID 55098471
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-2-methylbutanoic acid
CID 62270705
N'-[(2-chlorophenyl)methyl]-N'-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 106313039
propan-2-yl 2-[(2-chlorophenyl)methyl-methylamino]acetate
CID 54940311

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid (CID 63075087) is 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid is CN(Cc1ccccc1Cl)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid?
The InChIKey is ZEBXBCLKWSLIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-19(11-14-9-5-6-10-16(14)18)12-15(17(20)21)13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid?
3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid has a molecular weight of 303.79 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 63075087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).