2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile

C16H13N3 — CID 170886404

IUPAC2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C16H13N3/c17-11-9-13-1-5-15(6-2-13)19-16-7-3-14(4-8-16)10-12-18/h1-8,19H,9-10H2
InChIKeyGENVNFPVMVKNEW-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile

2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile (PubChem CID 170886404) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
PubChem CID170886404
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C16H13N3/c17-11-9-13-1-5-15(6-2-13)19-16-7-3-14(4-8-16)10-12-18/h1-8,19H,9-10H2
InChIKeyGENVNFPVMVKNEW-UHFFFAOYSA-N
XLogP3.56
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
2-[4-(4-fluoroanilino)phenyl]acetonitrile
CID 82537219
2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile
CID 82536552
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
CID 62303544
5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid
CID 113435915
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
CID 43722269
2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616
2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile
CID 118235340
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile (CID 170886404) is 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile is N#CCc1ccc(Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile?
The InChIKey is GENVNFPVMVKNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c17-11-9-13-1-5-15(6-2-13)19-16-7-3-14(4-8-16)10-12-18/h1-8,19H,9-10H2.
What are the key properties of 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile?
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile is sourced from PubChem (CID 170886404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).