2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid

C16H14N2O2 — CID 81317628

IUPAC2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
SMILESN#Cc1ccccc1NCc1ccccc1CC(=O)O
InChIInChI=1S/C16H14N2O2/c17-10-13-6-3-4-8-15(13)18-11-14-7-2-1-5-12(14)9-16(19)20/h1-8,18H,9,11H2,(H,19,20)
InChIKeyXKAJSENIHFVKIB-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.80
Rot. Bonds5

About 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid

2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid (PubChem CID 81317628) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
PubChem CID81317628
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
SMILESN#Cc1ccccc1NCc1ccccc1CC(=O)O
InChIInChI=1S/C16H14N2O2/c17-10-13-6-3-4-8-15(13)18-11-14-7-2-1-5-12(14)9-16(19)20/h1-8,18H,9,11H2,(H,19,20)
InChIKeyXKAJSENIHFVKIB-UHFFFAOYSA-N
XLogP2.80
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
CID 81312382
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61317436
N-(2-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740419
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
2-[2-[(2-carbamoylanilino)methyl]phenyl]acetic acid
CID 81313237
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
CID 43425461
2-[2-[(2-cyanophenyl)methylamino]phenyl]-N,N-dimethylacetamide
CID 47077678
2-[2-[(2,3-dichloroanilino)methyl]phenyl]acetic acid
CID 115461544
2-[(2-hydroxy-5-methoxyphenyl)methylamino]benzonitrile
CID 28615921
4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
CID 106699568

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid (CID 81317628) is 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid is N#Cc1ccccc1NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid?
The InChIKey is XKAJSENIHFVKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-10-13-6-3-4-8-15(13)18-11-14-7-2-1-5-12(14)9-16(19)20/h1-8,18H,9,11H2,(H,19,20).
What are the key properties of 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid?
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81317628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).