3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid

C12H18N2O2 — CID 69460954

IUPAC3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
SMILESCNC(Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-13-11(12(15)16)8-9-4-6-10(7-5-9)14(2)3/h4-7,11,13H,8H2,1-3H3,(H,15,16)
InChIKeyQKRKFUDFXFNQML-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.97
Rot. Bonds5

About 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid

3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid (PubChem CID 69460954) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
PubChem CID69460954
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
SMILESCNC(Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-13-11(12(15)16)8-9-4-6-10(7-5-9)14(2)3/h4-7,11,13H,8H2,1-3H3,(H,15,16)
InChIKeyQKRKFUDFXFNQML-UHFFFAOYSA-N
XLogP0.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
CID 87405104
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid (CID 69460954) is 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid is CNC(Cc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid?
The InChIKey is QKRKFUDFXFNQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-13-11(12(15)16)8-9-4-6-10(7-5-9)14(2)3/h4-7,11,13H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid?
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 69460954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).