2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid

C13H16N2O3 — CID 106792554

IUPAC2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CNC(C)(C)C(=O)O)ccc1C#N
InChIInChI=1S/C13H16N2O3/c1-13(2,12(16)17)15-8-9-4-5-10(7-14)11(6-9)18-3/h4-6,15H,8H2,1-3H3,(H,16,17)
InChIKeyUNRQDUTXZQEHBB-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.52
Rot. Bonds5

About 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid

2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid (PubChem CID 106792554) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
PubChem CID106792554
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CNC(C)(C)C(=O)O)ccc1C#N
InChIInChI=1S/C13H16N2O3/c1-13(2,12(16)17)15-8-9-4-5-10(7-14)11(6-9)18-3/h4-6,15H,8H2,1-3H3,(H,16,17)
InChIKeyUNRQDUTXZQEHBB-UHFFFAOYSA-N
XLogP1.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
CID 107811270
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 106787110
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid (CID 106792554) is 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid is COc1cc(CNC(C)(C)C(=O)O)ccc1C#N.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The InChIKey is UNRQDUTXZQEHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,12(16)17)15-8-9-4-5-10(7-14)11(6-9)18-3/h4-6,15H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid?
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 106792554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).