(E)-2-phenyl-3-(propylamino)but-2-enenitrile

C13H16N2 — CID 56652832

IUPAC(E)-2-phenyl-3-(propylamino)but-2-enenitrile
SMILESCCCN/C(C)=C(/C#N)c1ccccc1
InChIInChI=1S/C13H16N2/c1-3-9-15-11(2)13(10-14)12-7-5-4-6-8-12/h4-8,15H,3,9H2,1-2H3/b13-11-
InChIKeyLGSIKBFMRCFNPG-QBFSEMIESA-N
MW200.29 g/mol
LogP2.94
Rot. Bonds4

About (E)-2-phenyl-3-(propylamino)but-2-enenitrile

(E)-2-phenyl-3-(propylamino)but-2-enenitrile (PubChem CID 56652832) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is (E)-2-phenyl-3-(propylamino)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-phenyl-3-(propylamino)but-2-enenitrile
PubChem CID56652832
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name(E)-2-phenyl-3-(propylamino)but-2-enenitrile
SMILESCCCN/C(C)=C(/C#N)c1ccccc1
InChIInChI=1S/C13H16N2/c1-3-9-15-11(2)13(10-14)12-7-5-4-6-8-12/h4-8,15H,3,9H2,1-2H3/b13-11-
InChIKeyLGSIKBFMRCFNPG-QBFSEMIESA-N
XLogP2.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-anilino-2-phenylbut-2-enenitrile
CID 134837967
(Z)-2-(3,4-dimethoxyphenyl)-3-(propylamino)but-2-enenitrile
CID 102146061
N-[1-(4-phenylphenyl)ethenyl]propan-1-amine
CID 143032131
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
N-(3-phenylbut-2-en-2-yl)dodecan-1-amine
CID 157062948
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile
CID 134895793
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
2-tert-butyl-3-phenylbut-2-enedinitrile
CID 71319923
(E)-3-methoxy-2-(4-phenylphenyl)pent-2-enenitrile
CID 11021724

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenyl-3-(propylamino)but-2-enenitrile?
The IUPAC name of (E)-2-phenyl-3-(propylamino)but-2-enenitrile (CID 56652832) is (E)-2-phenyl-3-(propylamino)but-2-enenitrile.
What is the SMILES notation for (E)-2-phenyl-3-(propylamino)but-2-enenitrile?
The canonical SMILES for (E)-2-phenyl-3-(propylamino)but-2-enenitrile is CCCN/C(C)=C(/C#N)c1ccccc1.
What is the InChIKey of (E)-2-phenyl-3-(propylamino)but-2-enenitrile?
The InChIKey is LGSIKBFMRCFNPG-QBFSEMIESA-N. The full InChI is InChI=1S/C13H16N2/c1-3-9-15-11(2)13(10-14)12-7-5-4-6-8-12/h4-8,15H,3,9H2,1-2H3/b13-11-.
What are the key properties of (E)-2-phenyl-3-(propylamino)but-2-enenitrile?
(E)-2-phenyl-3-(propylamino)but-2-enenitrile has a molecular weight of 200.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenyl-3-(propylamino)but-2-enenitrile is sourced from PubChem (CID 56652832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).