(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride

C11H15Cl2NO2 — CID 140970923

IUPAC(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCN(C)[C@H](C(=O)O)C(Cl)c1ccccc1.Cl
InChIInChI=1S/C11H14ClNO2.ClH/c1-13(2)10(11(14)15)9(12)8-6-4-3-5-7-8;/h3-7,9-10H,1-2H3,(H,14,15);1H/t9?,10-;/m0./s1
InChIKeyTXJHGJFBIYIUDQ-FTCYEJDNSA-N
MW264.15 g/mol
LogP2.40
Rot. Bonds4

About (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride

(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride (PubChem CID 140970923) has the molecular formula C11H15Cl2NO2 and a molecular weight of 264.15 g/mol. Its IUPAC name is (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
PubChem CID140970923
Molecular FormulaC11H15Cl2NO2
Molecular Weight264.15 g/mol
Exact Mass263.05
IUPAC Name(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCN(C)[C@H](C(=O)O)C(Cl)c1ccccc1.Cl
InChIInChI=1S/C11H14ClNO2.ClH/c1-13(2)10(11(14)15)9(12)8-6-4-3-5-7-8;/h3-7,9-10H,1-2H3,(H,14,15);1H/t9?,10-;/m0./s1
InChIKeyTXJHGJFBIYIUDQ-FTCYEJDNSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-chloro-3-phenylpropanoic acid
CID 5001395
3-chloro-2-methylsulfanyl-3-phenylpropanoic acid
CID 12712064
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
(3S,4R,5R)-3-(dimethylamino)-4,6-dihydroxy-5-methyl-6-phenylhexan-2-one
CID 71016776
bis(N,N-dimethyl-2,2-diphenylacetamide);sulfane
CID 89402051
N,N-dimethyl-2,2-diphenylacetamide;ethane
CID 67314826
1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid
CID 161381128
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(1R,2S)-2-(dimethylamino)-1-hydroxy-1-phenylpentan-3-one
CID 71241359
2-[formyl(methyl)amino]-3-phenylbutanoic acid
CID 63689996
1-chloro-3-methyl-1-phenylbutan-2-one
CID 79006597
2-phenylpropanedioic acid;dihydrochloride
CID 68766431

Frequently Asked Questions

What is the IUPAC name of (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride (CID 140970923) is (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride is CN(C)[C@H](C(=O)O)C(Cl)c1ccccc1.Cl.
What is the InChIKey of (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride?
The InChIKey is TXJHGJFBIYIUDQ-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H14ClNO2.ClH/c1-13(2)10(11(14)15)9(12)8-6-4-3-5-7-8;/h3-7,9-10H,1-2H3,(H,14,15);1H/t9?,10-;/m0./s1.
What are the key properties of (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride?
(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride has a molecular weight of 264.15 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 140970923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).