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

C12H14N2O3 — CID 106792478

IUPAC2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
SMILESCOc1cc(CN(C)CC(=O)O)ccc1C#N
InChIInChI=1S/C12H14N2O3/c1-14(8-12(15)16)7-9-3-4-10(6-13)11(5-9)17-2/h3-5H,7-8H2,1-2H3,(H,15,16)
InChIKeyVEMSEYLQVMGZBZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.08
Rot. Bonds5

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

2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid (PubChem CID 106792478) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
PubChem CID106792478
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
SMILESCOc1cc(CN(C)CC(=O)O)ccc1C#N
InChIInChI=1S/C12H14N2O3/c1-14(8-12(15)16)7-9-3-4-10(6-13)11(5-9)17-2/h3-5H,7-8H2,1-2H3,(H,15,16)
InChIKeyVEMSEYLQVMGZBZ-UHFFFAOYSA-N
XLogP1.08
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 106788019
2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425994
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 106788145
2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 106788123
2-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 65344306
2-[(3-cyano-4-methoxyphenyl)methyl-cyclopropylamino]acetic acid
CID 65340637
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061
4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788068
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 79275467
N-(2-cyanophenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2657488
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
CID 106793293

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid (CID 106792478) is 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid is COc1cc(CN(C)CC(=O)O)ccc1C#N.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid?
The InChIKey is VEMSEYLQVMGZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(8-12(15)16)7-9-3-4-10(6-13)11(5-9)17-2/h3-5H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid?
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid has a molecular weight of 234.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 106792478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).