3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile

C31H28N2 — CID 139946079

IUPAC3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile
SMILESCC(C)C(N=C(c1ccccc1)c1ccccc1)c1ccccc1Cc1cccc(C#N)c1
InChIInChI=1S/C31H28N2/c1-23(2)30(33-31(26-14-5-3-6-15-26)27-16-7-4-8-17-27)29-19-10-9-18-28(29)21-24-12-11-13-25(20-24)22-32/h3-20,23,30H,21H2,1-2H3
InChIKeyROLGVASLOGLMOR-UHFFFAOYSA-N
MW428.58 g/mol
LogP7.38
Rot. Bonds7

About 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile

3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile (PubChem CID 139946079) has the molecular formula C31H28N2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile
PubChem CID139946079
Molecular FormulaC31H28N2
Molecular Weight428.58 g/mol
Exact Mass428.23
IUPAC Name3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile
SMILESCC(C)C(N=C(c1ccccc1)c1ccccc1)c1ccccc1Cc1cccc(C#N)c1
InChIInChI=1S/C31H28N2/c1-23(2)30(33-31(26-14-5-3-6-15-26)27-16-7-4-8-17-27)29-19-10-9-18-28(29)21-24-12-11-13-25(20-24)22-32/h3-20,23,30H,21H2,1-2H3
InChIKeyROLGVASLOGLMOR-UHFFFAOYSA-N
XLogP7.38
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)benzonitrile
CID 19024755
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
3-(C-phenyl-N-trimethylsilyloxycarbonimidoyl)benzonitrile
CID 140887445
3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile
CID 144956921
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
1,1-diphenyl-N-(4-phenylbutan-2-yl)methan(15N)imine
CID 170780708

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile (CID 139946079) is 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile is CC(C)C(N=C(c1ccccc1)c1ccccc1)c1ccccc1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile?
The InChIKey is ROLGVASLOGLMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2/c1-23(2)30(33-31(26-14-5-3-6-15-26)27-16-7-4-8-17-27)29-19-10-9-18-28(29)21-24-12-11-13-25(20-24)22-32/h3-20,23,30H,21H2,1-2H3.
What are the key properties of 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile?
3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile has a molecular weight of 428.58 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(benzhydrylideneamino)-2-methylpropyl]phenyl]methyl]benzonitrile is sourced from PubChem (CID 139946079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).