2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid

C13H16N2O2 — CID 105345625

IUPAC2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid
SMILESCN(CCC#N)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16N2O2/c1-15(8-2-7-14)10-12-5-3-11(4-6-12)9-13(16)17/h3-6H,2,8-10H2,1H3,(H,16,17)
InChIKeyPYTHICFYYKZXSR-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.66
Rot. Bonds6

About 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid

2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid (PubChem CID 105345625) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid
PubChem CID105345625
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid
SMILESCN(CCC#N)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16N2O2/c1-15(8-2-7-14)10-12-5-3-11(4-6-12)9-13(16)17/h3-6H,2,8-10H2,1H3,(H,16,17)
InChIKeyPYTHICFYYKZXSR-UHFFFAOYSA-N
XLogP1.66
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105346010
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile
CID 43084546
2-[4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345673
2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid
CID 105345659
N-(2-cyanoethyl)-N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 43214055
2-[4-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345821
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
2-[4-[[(2-fluorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 105345750
2-[4-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]phenyl]acetic acid
CID 105345888
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid (CID 105345625) is 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid is CN(CCC#N)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid?
The InChIKey is PYTHICFYYKZXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15(8-2-7-14)10-12-5-3-11(4-6-12)9-13(16)17/h3-6H,2,8-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid?
2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid has a molecular weight of 232.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 105345625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).