(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide

C28H34BrNO2 — CID 155890264

IUPAC(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
SMILESBr.COc1cccc([C@@]2(O)CCCCC2CN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C28H33NO2.BrH/c1-31-27-17-10-16-25(19-27)28(30)18-9-8-15-26(28)22-29(20-23-11-4-2-5-12-23)21-24-13-6-3-7-14-24;/h2-7,10-14,16-17,19,26,30H,8-9,15,18,20-22H2,1H3;1H/t26?,28-;/m0./s1
InChIKeyVYMNGNRECPJKRO-PGEBJSFNSA-N
MW496.49 g/mol
LogP6.35
Rot. Bonds8

About (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide

(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide (PubChem CID 155890264) has the molecular formula C28H34BrNO2 and a molecular weight of 496.49 g/mol. Its IUPAC name is (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide.

Molecular Properties

Compound Name(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
PubChem CID155890264
Molecular FormulaC28H34BrNO2
Molecular Weight496.49 g/mol
Exact Mass495.18
IUPAC Name(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
SMILESBr.COc1cccc([C@@]2(O)CCCCC2CN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C28H33NO2.BrH/c1-31-27-17-10-16-25(19-27)28(30)18-9-8-15-26(28)22-29(20-23-11-4-2-5-12-23)21-24-13-6-3-7-14-24;/h2-7,10-14,16-17,19,26,30H,8-9,15,18,20-22H2,1H3;1H/t26?,28-;/m0./s1
InChIKeyVYMNGNRECPJKRO-PGEBJSFNSA-N
XLogP6.35
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium iodide
CID 163331114
ethyl-[[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl]-dimethylazanium iodide
CID 44662031
1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CID 22016064
2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
CID 68801883
cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1S,2S)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;trans-(1R,2R)-2-[dideuterio(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 158683076
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium benzoate
CID 139087722
2-benzyl-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 22221697

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide?
The IUPAC name of (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide (CID 155890264) is (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide.
What is the SMILES notation for (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide?
The canonical SMILES for (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide is Br.COc1cccc([C@@]2(O)CCCCC2CN(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide?
The InChIKey is VYMNGNRECPJKRO-PGEBJSFNSA-N. The full InChI is InChI=1S/C28H33NO2.BrH/c1-31-27-17-10-16-25(19-27)28(30)18-9-8-15-26(28)22-29(20-23-11-4-2-5-12-23)21-24-13-6-3-7-14-24;/h2-7,10-14,16-17,19,26,30H,8-9,15,18,20-22H2,1H3;1H/t26?,28-;/m0./s1.
What are the key properties of (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide?
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide has a molecular weight of 496.49 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide is sourced from PubChem (CID 155890264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).