4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile

C21H23N3O — CID 10336927

IUPAC4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=N/N(Cc2ccccc2)[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C21H23N3O/c22-14-17-10-12-18(13-11-17)15-23-24(16-19-6-2-1-3-7-19)20-8-4-5-9-21(20)25/h1-3,6-7,10-13,15,20-21,25H,4-5,8-9,16H2/b23-15+/t20-,21-/m1/s1
InChIKeyYBPKZAKUOHGOLB-ASIXBHFTSA-N
MW333.44 g/mol
LogP3.70
Rot. Bonds5

About 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile

4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile (PubChem CID 10336927) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile
PubChem CID10336927
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=N/N(Cc2ccccc2)[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C21H23N3O/c22-14-17-10-12-18(13-11-17)15-23-24(16-19-6-2-1-3-7-19)20-8-4-5-9-21(20)25/h1-3,6-7,10-13,15,20-21,25H,4-5,8-9,16H2/b23-15+/t20-,21-/m1/s1
InChIKeyYBPKZAKUOHGOLB-ASIXBHFTSA-N
XLogP3.70
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[benzyl-[(E)-(4-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol
CID 9996491
trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10245831
trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
CID 10317391
trans-(1R,2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10105984
4-[(E)-[[(1R,2R)-2-hydroxycyclohexyl]-methylhydrazinylidene]methyl]benzonitrile
CID 10038102
trans-(1R,2R)-2-[benzyl-[(E)-benzylideneamino]amino]cyclohexan-1-ol
CID 10063885
trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10246805
trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10403880
trans-(1R,2R)-2-[benzyl-[(E)-(3-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10405147
trans-(1R,2R)-2-[benzyl-[(E)-(4-methylphenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10448824
1-[benzyl-[(Z)-benzylideneamino]amino]propan-2-ol
CID 23265397
4-[[(2-Hydroxycyclohexyl)-methylamino]methyl]benzonitrile
CID 109882636

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile (CID 10336927) is 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile is N#Cc1ccc(/C=N/N(Cc2ccccc2)[C@@H]2CCCC[C@H]2O)cc1.
What is the InChIKey of 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile?
The InChIKey is YBPKZAKUOHGOLB-ASIXBHFTSA-N. The full InChI is InChI=1S/C21H23N3O/c22-14-17-10-12-18(13-11-17)15-23-24(16-19-6-2-1-3-7-19)20-8-4-5-9-21(20)25/h1-3,6-7,10-13,15,20-21,25H,4-5,8-9,16H2/b23-15+/t20-,21-/m1/s1.
What are the key properties of 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile?
4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile is sourced from PubChem (CID 10336927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).