bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride

C34H55ClN2O4 — CID 68818348

IUPACbis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
SMILESCOc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl
InChIInChI=1S/2C17H27NO2.ClH/c2*1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h2*7-10,16,19H,4-6,11-13H2,1-3H3;1H
InChIKeyVKVGMSHNPHNSKD-UHFFFAOYSA-N
MW591.28 g/mol
LogP6.49
Rot. Bonds10

About bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride

bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride (PubChem CID 68818348) has the molecular formula C34H55ClN2O4 and a molecular weight of 591.28 g/mol. Its IUPAC name is bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride.

Molecular Properties

Compound Namebis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
PubChem CID68818348
Molecular FormulaC34H55ClN2O4
Molecular Weight591.28 g/mol
Exact Mass590.39
IUPAC Namebis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
SMILESCOc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl
InChIInChI=1S/2C17H27NO2.ClH/c2*1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h2*7-10,16,19H,4-6,11-13H2,1-3H3;1H
InChIKeyVKVGMSHNPHNSKD-UHFFFAOYSA-N
XLogP6.49
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.28
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;4-[1-(1-hydroxycyclohexyl)butyl]phenol;1-[1-(4-methoxyphenyl)butyl]cyclohexan-1-ol
CID 159437674
3,3,4,4,5,5-hexadeuterio-1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 45040682
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11202205
1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride
CID 159239397
1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride
CID 25225920
(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
CID 71655996
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
CID 68605984
1-[(1S)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225923
1-[2-dimethylarsanyl-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride
CID 87689305

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride?
The IUPAC name of bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride (CID 68818348) is bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride.
What is the SMILES notation for bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride?
The canonical SMILES for bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride is COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl.
What is the InChIKey of bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride?
The InChIKey is VKVGMSHNPHNSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H27NO2.ClH/c2*1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h2*7-10,16,19H,4-6,11-13H2,1-3H3;1H.
What are the key properties of bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride?
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride has a molecular weight of 591.28 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride is sourced from PubChem (CID 68818348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).