3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol

C18H27NO2 — CID 123593533

IUPAC3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
SMILESCOc1cccc(C2(O)C(CN(C)C)CCC3CCC32)c1
InChIInChI=1S/C18H27NO2/c1-19(2)12-15-9-7-13-8-10-17(13)18(15,20)14-5-4-6-16(11-14)21-3/h4-6,11,13,15,17,20H,7-10,12H2,1-3H3
InChIKeyAQNFVTZULXSKQZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.88
Rot. Bonds4

About 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol

3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol (PubChem CID 123593533) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
PubChem CID123593533
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
SMILESCOc1cccc(C2(O)C(CN(C)C)CCC3CCC32)c1
InChIInChI=1S/C18H27NO2/c1-19(2)12-15-9-7-13-8-10-17(13)18(15,20)14-5-4-6-16(11-14)21-3/h4-6,11,13,15,17,20H,7-10,12H2,1-3H3
InChIKeyAQNFVTZULXSKQZ-UHFFFAOYSA-N
XLogP2.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol with MolForge

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Related Compounds

2-benzyl-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 22221697
2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)cyclopentan-1-ol
CID 22642997
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
CID 149029383
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
(1R,3R,6R)-6-[(dimethylamino)methyl]-1-methylcyclohexane-1,3-diol;1-methoxy-3-methylbenzene
CID 143951121
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-ol;hydrochloride
CID 11725292
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
(1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol
CID 68633406

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol?
The IUPAC name of 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol (CID 123593533) is 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol.
What is the SMILES notation for 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol?
The canonical SMILES for 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol is COc1cccc(C2(O)C(CN(C)C)CCC3CCC32)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol?
The InChIKey is AQNFVTZULXSKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-19(2)12-15-9-7-13-8-10-17(13)18(15,20)14-5-4-6-16(11-14)21-3/h4-6,11,13,15,17,20H,7-10,12H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol?
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol has a molecular weight of 289.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol is sourced from PubChem (CID 123593533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).