trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol

C21H26N2O — CID 10403880

IUPACtrans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol
SMILESCc1cccc(/C=N/N(Cc2ccccc2)[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C21H26N2O/c1-17-8-7-11-19(14-17)15-22-23(16-18-9-3-2-4-10-18)20-12-5-6-13-21(20)24/h2-4,7-11,14-15,20-21,24H,5-6,12-13,16H2,1H3/b22-15+/t20-,21-/m1/s1
InChIKeyABUGAFBDAGOEFZ-HEHNLYSKSA-N
MW322.45 g/mol
LogP4.13
Rot. Bonds5

About trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol (PubChem CID 10403880) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol
PubChem CID10403880
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Nametrans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol
SMILESCc1cccc(/C=N/N(Cc2ccccc2)[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C21H26N2O/c1-17-8-7-11-19(14-17)15-22-23(16-18-9-3-2-4-10-18)20-12-5-6-13-21(20)24/h2-4,7-11,14-15,20-21,24H,5-6,12-13,16H2,1H3/b22-15+/t20-,21-/m1/s1
InChIKeyABUGAFBDAGOEFZ-HEHNLYSKSA-N
XLogP4.13
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(E)-(4-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 10422222
3-(p-Fluorophenyl)-2-(2-hydroxyhexyl)-4,5-dihydropyridazin
CID 22751166
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)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
CID 10357433
trans-(1R,2R)-2-[[(E)-(3-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 11776888
trans-(1S,2S)-2-[[(E)-(4-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 177408903
trans-(1S,2S)-2-[methyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
CID 177567725
trans-(1S,2S)-2-[[(E)-(3-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 177614381
trans-(1R,2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]cyclohexan-1-ol
CID 10105984
trans-(1R,2R)-2-[[(E)-benzylideneamino]-methylamino]cyclohexan-1-ol
CID 10421471

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol (CID 10403880) is trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol is Cc1cccc(/C=N/N(Cc2ccccc2)[C@@H]2CCCC[C@H]2O)c1.
What is the InChIKey of trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol?
The InChIKey is ABUGAFBDAGOEFZ-HEHNLYSKSA-N. The full InChI is InChI=1S/C21H26N2O/c1-17-8-7-11-19(14-17)15-22-23(16-18-9-3-2-4-10-18)20-12-5-6-13-21(20)24/h2-4,7-11,14-15,20-21,24H,5-6,12-13,16H2,1H3/b22-15+/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol has a molecular weight of 322.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[benzyl-[(E)-(3-methylphenyl)methylideneamino]amino]cyclohexan-1-ol is sourced from PubChem (CID 10403880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).