3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid

C11H14ClNO2 — CID 84791799

IUPAC3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C(N)CC(=O)O)c(C)c1Cl
InChIInChI=1S/C11H14ClNO2/c1-6-3-4-8(7(2)11(6)12)9(13)5-10(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15)
InChIKeyXRDNXABSHXTCAK-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.43
Rot. Bonds3

About 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid

3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid (PubChem CID 84791799) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
PubChem CID84791799
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C(N)CC(=O)O)c(C)c1Cl
InChIInChI=1S/C11H14ClNO2/c1-6-3-4-8(7(2)11(6)12)9(13)5-10(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15)
InChIKeyXRDNXABSHXTCAK-UHFFFAOYSA-N
XLogP2.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(2,3,4-trimethylphenyl)propanamide
CID 116850990
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid
CID 116993787
3-amino-3-(2,6-dimethyl-3-pyridinyl)propanoic acid
CID 55296014
3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
CID 117431226

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid (CID 84791799) is 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid is Cc1ccc(C(N)CC(=O)O)c(C)c1Cl.
What is the InChIKey of 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid?
The InChIKey is XRDNXABSHXTCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-6-3-4-8(7(2)11(6)12)9(13)5-10(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid?
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84791799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).