3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid

C13H16N2O2 — CID 79623839

IUPAC3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-13(2,12(16)17)9-15-8-11-5-3-4-10(6-11)7-14/h3-6,15H,8-9H2,1-2H3,(H,16,17)
InChIKeyVLFZYYLZJMNMPS-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.76
Rot. Bonds5

About 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid

3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid (PubChem CID 79623839) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
PubChem CID79623839
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-13(2,12(16)17)9-15-8-11-5-3-4-10(6-11)7-14/h3-6,15H,8-9H2,1-2H3,(H,16,17)
InChIKeyVLFZYYLZJMNMPS-UHFFFAOYSA-N
XLogP1.76
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile
CID 114941202
2-[(3-cyanophenyl)methylamino]-N-methylacetamide
CID 43214956
3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428778
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002432
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid (CID 79623839) is 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid is CC(C)(CNCc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is VLFZYYLZJMNMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,12(16)17)9-15-8-11-5-3-4-10(6-11)7-14/h3-6,15H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid?
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).