cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one

C16H23NO2 — CID 142655738

IUPACcis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc([C@@H]2CC(=O)CC[C@H]2CN(C)C)c1
InChIInChI=1S/C16H23NO2/c1-17(2)11-13-7-8-14(18)10-16(13)12-5-4-6-15(9-12)19-3/h4-6,9,13,16H,7-8,10-11H2,1-3H3/t13-,16-/m0/s1
InChIKeyHJPSHWFGNDBKHV-BBRMVZONSA-N
MW261.37 g/mol
LogP2.71
Rot. Bonds4

About cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one

cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one (PubChem CID 142655738) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
PubChem CID142655738
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namecis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc([C@@H]2CC(=O)CC[C@H]2CN(C)C)c1
InChIInChI=1S/C16H23NO2/c1-17(2)11-13-7-8-14(18)10-16(13)12-5-4-6-15(9-12)19-3/h4-6,9,13,16H,7-8,10-11H2,1-3H3/t13-,16-/m0/s1
InChIKeyHJPSHWFGNDBKHV-BBRMVZONSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2R)-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine;hydrochloride
CID 22883942
4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one
CID 139958715
3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
CID 70140709
[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol
CID 91213818
3-(3-methoxyphenyl)cycloheptan-1-one
CID 64505032
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
4-[(3-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79119525
1-(3-methoxyphenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 71301946
2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62605139
(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid
CID 67132875

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one (CID 142655738) is cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one is COc1cccc([C@@H]2CC(=O)CC[C@H]2CN(C)C)c1.
What is the InChIKey of cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one?
The InChIKey is HJPSHWFGNDBKHV-BBRMVZONSA-N. The full InChI is InChI=1S/C16H23NO2/c1-17(2)11-13-7-8-14(18)10-16(13)12-5-4-6-15(9-12)19-3/h4-6,9,13,16H,7-8,10-11H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one?
cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one has a molecular weight of 261.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 142655738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).