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

C18H18N2O2 — CID 82317487

IUPAC3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
SMILESCc1ccccc1CN(CCC(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C18H18N2O2/c1-14-5-2-3-7-16(14)13-20(10-9-18(21)22)17-8-4-6-15(11-17)12-19/h2-8,11H,9-10,13H2,1H3,(H,21,22)
InChIKeyDVCSEKKLYJMJRR-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.35
Rot. Bonds6

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

3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid (PubChem CID 82317487) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
PubChem CID82317487
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
SMILESCc1ccccc1CN(CCC(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C18H18N2O2/c1-14-5-2-3-7-16(14)13-20(10-9-18(21)22)17-8-4-6-15(11-17)12-19/h2-8,11H,9-10,13H2,1H3,(H,21,22)
InChIKeyDVCSEKKLYJMJRR-UHFFFAOYSA-N
XLogP3.35
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid
CID 82319736
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
CID 82320394
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(3-cyanophenyl)propanamide
CID 113118535
4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid
CID 70065593
4-[(N-butylanilino)methyl]-3-methylbenzonitrile
CID 114481226
3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
CID 82317295
3-[3-(2-methylphenyl)propanoyl]benzonitrile
CID 24725616
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid (CID 82317487) is 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid is Cc1ccccc1CN(CCC(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid?
The InChIKey is DVCSEKKLYJMJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-14-5-2-3-7-16(14)13-20(10-9-18(21)22)17-8-4-6-15(11-17)12-19/h2-8,11H,9-10,13H2,1H3,(H,21,22).
What are the key properties of 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid?
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid is sourced from PubChem (CID 82317487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).