(1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene

C18H31NO3 — CID 143951121

IUPAC(1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene
SMILESCN(C)C[C@H]1CC[C@@H](O)C[C@@]1(C)O.COc1cccc(C)c1
InChIInChI=1S/C10H21NO2.C8H10O/c1-10(13)6-9(12)5-4-8(10)7-11(2)3;1-7-4-3-5-8(6-7)9-2/h8-9,12-13H,4-7H2,1-3H3;3-6H,1-2H3/t8-,9-,10-;/m1./s1
InChIKeyMZBKQSILKICPPB-RWDYHCJXSA-N
MW309.45 g/mol
LogP2.46
Rot. Bonds3

About (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene

(1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene (PubChem CID 143951121) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene.

Molecular Properties

Compound Name(1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene
PubChem CID143951121
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene
SMILESCN(C)C[C@H]1CC[C@@H](O)C[C@@]1(C)O.COc1cccc(C)c1
InChIInChI=1S/C10H21NO2.C8H10O/c1-10(13)6-9(12)5-4-8(10)7-11(2)3;1-7-4-3-5-8(6-7)9-2/h8-9,12-13H,4-7H2,1-3H3;3-6H,1-2H3/t8-,9-,10-;/m1./s1
InChIKeyMZBKQSILKICPPB-RWDYHCJXSA-N
XLogP2.46
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene with MolForge

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Related Compounds

2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)cyclopentan-1-ol
CID 22642997
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
(7E)-2-[(dimethylamino)methyl]-7-[(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)cycloheptan-1-ol
CID 69338708
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
2-benzyl-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 22221697
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
CID 149029383
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-4-[(4-methylphenyl)methyl]cyclohexan-1-ol;hydrochloride
CID 18980478
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-ol;hydrochloride
CID 11725292
(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
CID 69340060

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene?
The IUPAC name of (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene (CID 143951121) is (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene.
What is the SMILES notation for (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene?
The canonical SMILES for (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene is CN(C)C[C@H]1CC[C@@H](O)C[C@@]1(C)O.COc1cccc(C)c1.
What is the InChIKey of (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene?
The InChIKey is MZBKQSILKICPPB-RWDYHCJXSA-N. The full InChI is InChI=1S/C10H21NO2.C8H10O/c1-10(13)6-9(12)5-4-8(10)7-11(2)3;1-7-4-3-5-8(6-7)9-2/h8-9,12-13H,4-7H2,1-3H3;3-6H,1-2H3/t8-,9-,10-;/m1./s1.
What are the key properties of (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene?
(1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene has a molecular weight of 309.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene is sourced from PubChem (CID 143951121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).