4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile

C24H31N3 — CID 144862849

IUPAC4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile
SMILESCCCC(C/C=C(/c1ccc(C)cc1)N(N)c1ccc(C#N)cc1)CCC
InChIInChI=1S/C24H31N3/c1-4-6-20(7-5-2)12-17-24(22-13-8-19(3)9-14-22)27(26)23-15-10-21(18-25)11-16-23/h8-11,13-17,20H,4-7,12,26H2,1-3H3/b24-17-
InChIKeyBLXLGBPVIBNWLU-ULJHMMPZSA-N
MW361.53 g/mol
LogP6.19
Rot. Bonds9

About 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile

4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile (PubChem CID 144862849) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile
PubChem CID144862849
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile
SMILESCCCC(C/C=C(/c1ccc(C)cc1)N(N)c1ccc(C#N)cc1)CCC
InChIInChI=1S/C24H31N3/c1-4-6-20(7-5-2)12-17-24(22-13-8-19(3)9-14-22)27(26)23-15-10-21(18-25)11-16-23/h8-11,13-17,20H,4-7,12,26H2,1-3H3/b24-17-
InChIKeyBLXLGBPVIBNWLU-ULJHMMPZSA-N
XLogP6.19
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile?
The IUPAC name of 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile (CID 144862849) is 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile.
What is the SMILES notation for 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile?
The canonical SMILES for 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile is CCCC(C/C=C(/c1ccc(C)cc1)N(N)c1ccc(C#N)cc1)CCC.
What is the InChIKey of 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile?
The InChIKey is BLXLGBPVIBNWLU-ULJHMMPZSA-N. The full InChI is InChI=1S/C24H31N3/c1-4-6-20(7-5-2)12-17-24(22-13-8-19(3)9-14-22)27(26)23-15-10-21(18-25)11-16-23/h8-11,13-17,20H,4-7,12,26H2,1-3H3/b24-17-.
What are the key properties of 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile?
4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile has a molecular weight of 361.53 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-1-(4-methylphenyl)-4-propylhept-1-enyl]amino]benzonitrile is sourced from PubChem (CID 144862849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).