(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid

C12H16ClNO2 — CID 94687971

IUPAC(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
SMILESCc1ccc(Cl)cc1C[C@H](C(=O)O)N(C)C
InChIInChI=1S/C12H16ClNO2/c1-8-4-5-10(13)6-9(8)7-11(12(15)16)14(2)3/h4-6,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyFHPYLBXGZZDKSQ-LLVKDONJSA-N
MW241.72 g/mol
LogP2.21
Rot. Bonds4

About (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid

(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid (PubChem CID 94687971) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
PubChem CID94687971
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
SMILESCc1ccc(Cl)cc1C[C@H](C(=O)O)N(C)C
InChIInChI=1S/C12H16ClNO2/c1-8-4-5-10(13)6-9(8)7-11(12(15)16)14(2)3/h4-6,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyFHPYLBXGZZDKSQ-LLVKDONJSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
CID 100556280
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
CID 100554122
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998
3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 82133187
2-chloro-3-(5-chloro-2-methylphenyl)propanoyl chloride
CID 82054638
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711131
(2R)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711132
(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 125045194
(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100537835
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid?
The IUPAC name of (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid (CID 94687971) is (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid?
The canonical SMILES for (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid is Cc1ccc(Cl)cc1C[C@H](C(=O)O)N(C)C.
What is the InChIKey of (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid?
The InChIKey is FHPYLBXGZZDKSQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8-4-5-10(13)6-9(8)7-11(12(15)16)14(2)3/h4-6,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid?
(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid is sourced from PubChem (CID 94687971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).