2-[(3,4-dimethylphenyl)methylamino]propanoic acid

C12H17NO2 — CID 61499358

IUPAC2-[(3,4-dimethylphenyl)methylamino]propanoic acid
SMILESCc1ccc(CNC(C)C(=O)O)cc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-11(6-9(8)2)7-13-10(3)12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15)
InChIKeyWCNPEXKVRGVGRD-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.87
Rot. Bonds4

About 2-[(3,4-dimethylphenyl)methylamino]propanoic acid

2-[(3,4-dimethylphenyl)methylamino]propanoic acid (PubChem CID 61499358) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methylamino]propanoic acid
PubChem CID61499358
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[(3,4-dimethylphenyl)methylamino]propanoic acid
SMILESCc1ccc(CNC(C)C(=O)O)cc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-11(6-9(8)2)7-13-10(3)12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15)
InChIKeyWCNPEXKVRGVGRD-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
(2R)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)propanoic acid
CID 83195277
(2R)-N-[(3,4-dimethylphenyl)methyl]-3-methylbutan-2-amine
CID 93026402
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methylamino]propanoic acid (CID 61499358) is 2-[(3,4-dimethylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methylamino]propanoic acid is Cc1ccc(CNC(C)C(=O)O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methylamino]propanoic acid?
The InChIKey is WCNPEXKVRGVGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-5-11(6-9(8)2)7-13-10(3)12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3,4-dimethylphenyl)methylamino]propanoic acid?
2-[(3,4-dimethylphenyl)methylamino]propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 61499358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).