2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid

C12H16ClNO2 — CID 62979883

IUPAC2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-8(14(3)9(2)12(15)16)10-5-4-6-11(13)7-10/h4-9H,1-3H3,(H,15,16)
InChIKeyVOUJTVGKPWXACO-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.81
Rot. Bonds4

About 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid

2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid (PubChem CID 62979883) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
PubChem CID62979883
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-8(14(3)9(2)12(15)16)10-5-4-6-11(13)7-10/h4-9H,1-3H3,(H,15,16)
InChIKeyVOUJTVGKPWXACO-UHFFFAOYSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 107566911

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid (CID 62979883) is 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid?
The InChIKey is VOUJTVGKPWXACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(14(3)9(2)12(15)16)10-5-4-6-11(13)7-10/h4-9H,1-3H3,(H,15,16).
What are the key properties of 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid?
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 62979883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).