(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride

C11H18Cl2N2O2 — CID 22950701

IUPAC(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
SMILESCN(C)c1cccc(C[C@H](N)C(=O)O)c1.Cl.Cl
InChIInChI=1S/C11H16N2O2.2ClH/c1-13(2)9-5-3-4-8(6-9)7-10(12)11(14)15;;/h3-6,10H,7,12H2,1-2H3,(H,14,15);2*1H/t10-;;/m0../s1
InChIKeyUUQSNWQAQZZYAT-XRIOVQLTSA-N
MW281.18 g/mol
LogP1.55
Rot. Bonds4

About (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride

(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride (PubChem CID 22950701) has the molecular formula C11H18Cl2N2O2 and a molecular weight of 281.18 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
PubChem CID22950701
Molecular FormulaC11H18Cl2N2O2
Molecular Weight281.18 g/mol
Exact Mass280.07
IUPAC Name(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
SMILESCN(C)c1cccc(C[C@H](N)C(=O)O)c1.Cl.Cl
InChIInChI=1S/C11H16N2O2.2ClH/c1-13(2)9-5-3-4-8(6-9)7-10(12)11(14)15;;/h3-6,10H,7,12H2,1-2H3,(H,14,15);2*1H/t10-;;/m0../s1
InChIKeyUUQSNWQAQZZYAT-XRIOVQLTSA-N
XLogP1.55
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
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(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
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(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
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(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
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2-amino-3-[3-(dimethylamino)anilino]propanoic acid
CID 103260466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride (CID 22950701) is (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride is CN(C)c1cccc(C[C@H](N)C(=O)O)c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride?
The InChIKey is UUQSNWQAQZZYAT-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H16N2O2.2ClH/c1-13(2)9-5-3-4-8(6-9)7-10(12)11(14)15;;/h3-6,10H,7,12H2,1-2H3,(H,14,15);2*1H/t10-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride?
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride has a molecular weight of 281.18 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 22950701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).