3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid

C13H18ClNO2 — CID 112510600

IUPAC3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-10(13(16)17)9-15(2)7-6-11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyUFLQGNAXGWYSKO-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.54
Rot. Bonds6

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

3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 112510600) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID112510600
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-10(13(16)17)9-15(2)7-6-11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyUFLQGNAXGWYSKO-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327701
3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327706
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250452
3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122006055
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
3-[[2-[[(3-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120208
3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321380

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid (CID 112510600) is 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid is CC(CN(C)CCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is UFLQGNAXGWYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(13(16)17)9-15(2)7-6-11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 255.75 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 112510600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).