2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol

C38H50N2O2 — CID 139206844

IUPAC2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol
SMILESC[C@@H](/N=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2.C[C@H](/N=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C19H25NO/c2*1-13(20-12-17-4-2-3-5-18(17)21)19-9-14-6-15(10-19)8-16(7-14)11-19/h2*2-5,12-16,21H,6-11H2,1H3/b2*20-12+/t2*13-,14?,15?,16?,19?/m10/s1
InChIKeyXQIIYGLJQNHIKD-KURUAYIBSA-N
MW566.83 g/mol
LogP8.83
Rot. Bonds6

About 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol

2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol (PubChem CID 139206844) has the molecular formula C38H50N2O2 and a molecular weight of 566.83 g/mol. Its IUPAC name is 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol
PubChem CID139206844
Molecular FormulaC38H50N2O2
Molecular Weight566.83 g/mol
Exact Mass566.39
IUPAC Name2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol
SMILESC[C@@H](/N=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2.C[C@H](/N=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C19H25NO/c2*1-13(20-12-17-4-2-3-5-18(17)21)19-9-14-6-15(10-19)8-16(7-14)11-19/h2*2-5,12-16,21H,6-11H2,1H3/b2*20-12+/t2*13-,14?,15?,16?,19?/m10/s1
InChIKeyXQIIYGLJQNHIKD-KURUAYIBSA-N
XLogP8.83
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Disalicylidene-1,2-propanediamine
CID 7210
Phenol, 2,2'-[1,6-hexanediylbis(nitrilomethylidyne)]bis-
CID 260228
Phenol, 2,2'-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis-
CID 115824
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 136882207
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;manganese;hydrochloride
CID 176450531
N,N'-Bis(salicylidene)-1,4-butanediamine
CID 482317
N,N'-bis(2-hydroxybenzylidene)pentane-1,5-diamine
CID 2318645
Nsc137035
CID 282925
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 2733339
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135407637
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 135415899
N,N'-Bis(2-hydroxy-alpha-phenylbenzylidene)ethylenediamine
CID 614122

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol?
The IUPAC name of 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol (CID 139206844) is 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol?
The canonical SMILES for 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol is C[C@@H](/N=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2.C[C@H](/N=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol?
The InChIKey is XQIIYGLJQNHIKD-KURUAYIBSA-N. The full InChI is InChI=1S/2C19H25NO/c2*1-13(20-12-17-4-2-3-5-18(17)21)19-9-14-6-15(10-19)8-16(7-14)11-19/h2*2-5,12-16,21H,6-11H2,1H3/b2*20-12+/t2*13-,14?,15?,16?,19?/m10/s1.
What are the key properties of 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol?
2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol has a molecular weight of 566.83 g/mol, XLogP of 8.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]phenol;2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]phenol is sourced from PubChem (CID 139206844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).