2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile

C17H12N4 — CID 155326080

IUPAC2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile
SMILESN#CC(N)c1ccc(-c2ccc(C(C#N)C#N)cc2)cc1
InChIInChI=1S/C17H12N4/c18-9-16(10-19)14-3-1-12(2-4-14)13-5-7-15(8-6-13)17(21)11-20/h1-8,16-17H,21H2
InChIKeyOZBXWTQMZJNZCP-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.01
Rot. Bonds3

About 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile

2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile (PubChem CID 155326080) has the molecular formula C17H12N4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile.

Molecular Properties

Compound Name2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile
PubChem CID155326080
Molecular FormulaC17H12N4
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile
SMILESN#CC(N)c1ccc(-c2ccc(C(C#N)C#N)cc2)cc1
InChIInChI=1S/C17H12N4/c18-9-16(10-19)14-3-1-12(2-4-14)13-5-7-15(8-6-13)17(21)11-20/h1-8,16-17H,21H2
InChIKeyOZBXWTQMZJNZCP-UHFFFAOYSA-N
XLogP3.01
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-(4-aminophenyl)acetonitrile
CID 126961304
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
2-amino-2-(4-propylphenyl)acetonitrile
CID 90203158
(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130806036
(2R)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130986917
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
2-chloro-2-[4-[4-[chloro(cyano)methyl]phenyl]phenyl]acetonitrile
CID 142863757
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437
2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
CID 16787208
(2R)-2-amino-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 130055048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile?
The IUPAC name of 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile (CID 155326080) is 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile.
What is the SMILES notation for 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile?
The canonical SMILES for 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile is N#CC(N)c1ccc(-c2ccc(C(C#N)C#N)cc2)cc1.
What is the InChIKey of 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile?
The InChIKey is OZBXWTQMZJNZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4/c18-9-16(10-19)14-3-1-12(2-4-14)13-5-7-15(8-6-13)17(21)11-20/h1-8,16-17H,21H2.
What are the key properties of 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile?
2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile has a molecular weight of 272.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[amino(cyano)methyl]phenyl]phenyl]propanedinitrile is sourced from PubChem (CID 155326080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).