2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid

C13H18ClNO2 — CID 65056740

IUPAC2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(2)15(8-13(16)17)10(3)11-5-4-6-12(14)7-11/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyOZCAKIWJRFOKFA-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.20
Rot. Bonds5

About 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid

2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid (PubChem CID 65056740) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
PubChem CID65056740
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(2)15(8-13(16)17)10(3)11-5-4-6-12(14)7-11/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyOZCAKIWJRFOKFA-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65057333
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65057290
2-[propan-2-yl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65057052
2-[2-(3-chlorophenyl)propanoyl-methylamino]acetic acid
CID 119346309
3-(3-chlorophenyl)butanoic acid
CID 71683749
2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid
CID 119346472
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid
CID 61042054
2-[1-(3-chlorophenyl)propyl-(2-methylpropyl)amino]acetic acid
CID 65064776
5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62935268
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid (CID 65056740) is 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(C)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid?
The InChIKey is OZCAKIWJRFOKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)15(8-13(16)17)10(3)11-5-4-6-12(14)7-11/h4-7,9-10H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid?
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid has a molecular weight of 255.75 g/mol, XLogP of 3.20, 5 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-propan-2-ylamino]acetic acid is sourced from PubChem (CID 65056740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).