(2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride

C11H16ClNO2 — CID 66900158

IUPAC(2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCN(C)[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,13,14);1H/t10-;/m0./s1
InChIKeyDEXIWINXJPURJN-PPHPATTJSA-N
MW229.71 g/mol
LogP1.67
Rot. Bonds4

About (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride

(2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride (PubChem CID 66900158) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
PubChem CID66900158
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name(2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCN(C)[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,13,14);1H/t10-;/m0./s1
InChIKeyDEXIWINXJPURJN-PPHPATTJSA-N
XLogP1.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride (CID 66900158) is (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride is CN(C)[C@@H](Cc1ccccc1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride?
The InChIKey is DEXIWINXJPURJN-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,13,14);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride?
(2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 66900158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).