3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid

C12H14N2O2 — CID 84817498

IUPAC3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccccc1C(C#N)NCCC(=O)O
InChIInChI=1S/C12H14N2O2/c1-9-4-2-3-5-10(9)11(8-13)14-7-6-12(15)16/h2-5,11,14H,6-7H2,1H3,(H,15,16)
InChIKeyPWPBUNSTZPIWTJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.62
Rot. Bonds5

About 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid

3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid (PubChem CID 84817498) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid
PubChem CID84817498
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccccc1C(C#N)NCCC(=O)O
InChIInChI=1S/C12H14N2O2/c1-9-4-2-3-5-10(9)11(8-13)14-7-6-12(15)16/h2-5,11,14H,6-7H2,1H3,(H,15,16)
InChIKeyPWPBUNSTZPIWTJ-UHFFFAOYSA-N
XLogP1.62
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
2-(benzylamino)-2-(2-methylphenyl)acetonitrile
CID 10490003
ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
CID 112500735
(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide
CID 95172187
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-[(4-fluorophenyl)methylamino]-2-(2-methylphenyl)acetonitrile
CID 82019693
4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid
CID 79481040
3-[3-(2-methylphenyl)butanoylamino]propanoic acid
CID 119177010
N-[cyano-(2-methylphenyl)methyl]methanesulfonamide
CID 82114947
3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
CID 43322308
(2R)-2-(2-hydroxyanilino)-2-(2-methylphenyl)acetonitrile
CID 100954414
N-[cyano-(2-methylphenyl)methyl]-4-fluorobenzamide
CID 82123285

Frequently Asked Questions

What is the IUPAC name of 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid (CID 84817498) is 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid is Cc1ccccc1C(C#N)NCCC(=O)O.
What is the InChIKey of 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is PWPBUNSTZPIWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9-4-2-3-5-10(9)11(8-13)14-7-6-12(15)16/h2-5,11,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid?
3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 84817498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).