(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile

C17H14N2 — CID 11218830

IUPAC(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile
SMILESC=C(/C(C#N)=C(\N)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2/c1-13(14-8-4-2-5-9-14)16(12-18)17(19)15-10-6-3-7-11-15/h2-11H,1,19H2/b17-16-
InChIKeyZUGWWWZBLBFLJU-MSUUIHNZSA-N
MW246.31 g/mol
LogP3.59
Rot. Bonds3

About (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile

(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile (PubChem CID 11218830) has the molecular formula C17H14N2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile.

Molecular Properties

Compound Name(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile
PubChem CID11218830
Molecular FormulaC17H14N2
Molecular Weight246.31 g/mol
Exact Mass246.12
IUPAC Name(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile
SMILESC=C(/C(C#N)=C(\N)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2/c1-13(14-8-4-2-5-9-14)16(12-18)17(19)15-10-6-3-7-11-15/h2-11H,1,19H2/b17-16-
InChIKeyZUGWWWZBLBFLJU-MSUUIHNZSA-N
XLogP3.59
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737
methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate
CID 12551801
3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 131844104
2-(1,2-diphenylprop-2-enylidene)propanedinitrile
CID 100995628
propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
3-amino-3-phenyl-2-pyridin-2-ylprop-2-enenitrile
CID 4114741
(Z)-3-amino-2-cyano-4-oxo-4-phenylbut-2-enoic acid
CID 87956362
(E)-2-cyano-3-phenylbut-2-enethioamide
CID 58003439
(E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile
CID 114553080
2-[amino(phenyl)methylidene]propane-1,3-diol
CID 67517507
(3E)-2-phenylpenta-1,3-dien-3-ol
CID 126638860

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile?
The IUPAC name of (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile (CID 11218830) is (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile.
What is the SMILES notation for (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile?
The canonical SMILES for (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile is C=C(/C(C#N)=C(\N)c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile?
The InChIKey is ZUGWWWZBLBFLJU-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H14N2/c1-13(14-8-4-2-5-9-14)16(12-18)17(19)15-10-6-3-7-11-15/h2-11H,1,19H2/b17-16-.
What are the key properties of (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile?
(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile has a molecular weight of 246.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile is sourced from PubChem (CID 11218830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).