(Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile

C15H16N4 — CID 2737671

IUPAC(Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile
SMILESCC(C)Cc1ccc(/C=N/C(C#N)=C(\N)C#N)cc1
InChIInChI=1S/C15H16N4/c1-11(2)7-12-3-5-13(6-4-12)10-19-15(9-17)14(18)8-16/h3-6,10-11H,7,18H2,1-2H3/b15-14-,19-10+
InChIKeyADVNRHLLJHJHMK-PNZHPCDISA-N
MW252.32 g/mol
LogP2.52
Rot. Bonds4

About (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile

(Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile (PubChem CID 2737671) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile
PubChem CID2737671
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name(Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile
SMILESCC(C)Cc1ccc(/C=N/C(C#N)=C(\N)C#N)cc1
InChIInChI=1S/C15H16N4/c1-11(2)7-12-3-5-13(6-4-12)10-19-15(9-17)14(18)8-16/h3-6,10-11H,7,18H2,1-2H3/b15-14-,19-10+
InChIKeyADVNRHLLJHJHMK-PNZHPCDISA-N
XLogP2.52
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile
CID 19101028
(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile
CID 70420350
(Z)-2-amino-3-[2-[(Z)-2-amino-1,2-dicyanoethenyl]iminoethylideneamino]but-2-enedinitrile
CID 5466521
(Z)-2-amino-3-[(2,4-dichlorophenyl)methylideneamino]but-2-enedinitrile
CID 2737740
1-(2-methylpropyl)-4-[(Z)-prop-1-enyl]benzene
CID 142899805
(2R)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130986917
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130806036
(2S)-N'-methyl-2-[4-(2-methylpropyl)phenyl]propanimidamide;hydrochloride
CID 67369642
(3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate
CID 43811289
N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride
CID 142655276
(2S)-N'-hydroxy-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 173066412

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile (CID 2737671) is (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile is CC(C)Cc1ccc(/C=N/C(C#N)=C(\N)C#N)cc1.
What is the InChIKey of (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is ADVNRHLLJHJHMK-PNZHPCDISA-N. The full InChI is InChI=1S/C15H16N4/c1-11(2)7-12-3-5-13(6-4-12)10-19-15(9-17)14(18)8-16/h3-6,10-11H,7,18H2,1-2H3/b15-14-,19-10+.
What are the key properties of (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile?
(Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 252.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[4-(2-methylpropyl)phenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 2737671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).