trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one

C16H23NO3 — CID 67309947

IUPACtrans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc([C@@]2(O)CC(=O)CC[C@H]2CN(C)C)c1
InChIInChI=1S/C16H23NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13,19H,7-8,10-11H2,1-3H3/t13-,16-/m0/s1
InChIKeyPKXKHMUMACVYHM-BBRMVZONSA-N
MW277.36 g/mol
LogP1.81
Rot. Bonds4

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

trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one (PubChem CID 67309947) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
PubChem CID67309947
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametrans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc([C@@]2(O)CC(=O)CC[C@H]2CN(C)C)c1
InChIInChI=1S/C16H23NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13,19H,7-8,10-11H2,1-3H3/t13-,16-/m0/s1
InChIKeyPKXKHMUMACVYHM-BBRMVZONSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
CID 91003674
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 139741211
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-ol;hydrochloride
CID 11725292
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
CID 149029383
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-6-phenyl-3,4-dihydro-2H-naphthalen-1-ol
CID 127043062

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one (CID 67309947) is trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one is COc1cccc([C@@]2(O)CC(=O)CC[C@H]2CN(C)C)c1.
What is the InChIKey of trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one?
The InChIKey is PKXKHMUMACVYHM-BBRMVZONSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13,19H,7-8,10-11H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one?
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one has a molecular weight of 277.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 67309947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).