3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid

C17H18ClNO2 — CID 64558637

IUPAC3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid
SMILESCC(NCC(C(=O)O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-12(14-9-5-6-10-16(14)18)19-11-15(17(20)21)13-7-3-2-4-8-13/h2-10,12,15,19H,11H2,1H3,(H,20,21)
InChIKeyTXDNFEUALJEYGM-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.86
Rot. Bonds6

About 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid

3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid (PubChem CID 64558637) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid
PubChem CID64558637
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid
SMILESCC(NCC(C(=O)O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-12(14-9-5-6-10-16(14)18)19-11-15(17(20)21)13-7-3-2-4-8-13/h2-10,12,15,19H,11H2,1H3,(H,20,21)
InChIKeyTXDNFEUALJEYGM-UHFFFAOYSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
N-[1-(2-chlorophenyl)ethyl]-3-methyl-2-phenylbutan-1-amine
CID 107875843
2-[1-(2-chlorophenyl)ethylamino]-N-(1-phenylethyl)acetamide
CID 18085942
N-benzhydryl-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9306893
(2R)-1-[1-(2-chlorophenyl)ethylamino]propan-2-ol
CID 103906814
3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanoic acid
CID 81351937
1-(2-chlorophenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]ethanol
CID 81378384
3-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-phenylpropanoic acid
CID 81399651
1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol
CID 111755606
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-difluoroethanamine
CID 81378188
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid
CID 103260158
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid (CID 64558637) is 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid is CC(NCC(C(=O)O)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid?
The InChIKey is TXDNFEUALJEYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12(14-9-5-6-10-16(14)18)19-11-15(17(20)21)13-7-3-2-4-8-13/h2-10,12,15,19H,11H2,1H3,(H,20,21).
What are the key properties of 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid?
3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid has a molecular weight of 303.79 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 64558637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).