trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol

C20H23ClN2O — CID 10246805

IUPACtrans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O/c21-18-12-10-16(11-13-18)14-22-23(15-17-6-2-1-3-7-17)19-8-4-5-9-20(19)24/h1-3,6-7,10-14,19-20,24H,4-5,8-9,15H2/b22-14+/t19-,20-/m1/s1
InChIKeyCQDPMUQWWXRYCT-CJAKRPKWSA-N
MW342.87 g/mol
LogP4.48
Rot. Bonds5

About trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol (PubChem CID 10246805) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol
PubChem CID10246805
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Nametrans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O/c21-18-12-10-16(11-13-18)14-22-23(15-17-6-2-1-3-7-17)19-8-4-5-9-20(19)24/h1-3,6-7,10-14,19-20,24H,4-5,8-9,15H2/b22-14+/t19-,20-/m1/s1
InChIKeyCQDPMUQWWXRYCT-CJAKRPKWSA-N
XLogP4.48
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.48
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-[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-[[(E)-(4-chlorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 10378275
3-(3,4-Dichlorophenyl)-2-(2-hydroxyhexyl)-4,5-dihydropyridazin
CID 22751156
trans-(1R,2R)-2-[benzyl-[(E)-benzylideneamino]amino]cyclohexan-1-ol
CID 10063885
4-[(E)-[benzyl-[(1R,2R)-2-hydroxycyclohexyl]hydrazinylidene]methyl]benzonitrile
CID 10336927
trans-(1R,2R)-2-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 10378276
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)-(3-chlorophenyl)methylideneamino]amino]propan-2-ol
CID 23265386

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol (CID 10246805) is trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol?
The InChIKey is CQDPMUQWWXRYCT-CJAKRPKWSA-N. The full InChI is InChI=1S/C20H23ClN2O/c21-18-12-10-16(11-13-18)14-22-23(15-17-6-2-1-3-7-17)19-8-4-5-9-20(19)24/h1-3,6-7,10-14,19-20,24H,4-5,8-9,15H2/b22-14+/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[benzyl-[(E)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol has a molecular weight of 342.87 g/mol, XLogP of 4.48, 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)-(4-chlorophenyl)methylideneamino]amino]cyclohexan-1-ol is sourced from PubChem (CID 10246805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).