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

C16H23NO3 — CID 54519657

IUPACtrans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc([C@]2(O)CCC(=O)C[C@@H]2CN(C)C)c1
InChIInChI=1S/C16H23NO3/c1-17(2)11-13-9-14(18)7-8-16(13,19)12-5-4-6-15(10-12)20-3/h4-6,10,13,19H,7-9,11H2,1-3H3/t13-,16-/m1/s1
InChIKeyYOWLWLNDQBWXRF-CZUORRHYSA-N
MW277.36 g/mol
LogP1.81
Rot. Bonds4

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

trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one (PubChem CID 54519657) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
PubChem CID54519657
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametrans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc([C@]2(O)CCC(=O)C[C@@H]2CN(C)C)c1
InChIInChI=1S/C16H23NO3/c1-17(2)11-13-9-14(18)7-8-16(13,19)12-5-4-6-15(10-12)20-3/h4-6,10,13,19H,7-9,11H2,1-3H3/t13-,16-/m1/s1
InChIKeyYOWLWLNDQBWXRF-CZUORRHYSA-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

3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 139741211
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 18980455
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 156703355
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one (CID 54519657) is trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one is COc1cccc([C@]2(O)CCC(=O)C[C@@H]2CN(C)C)c1.
What is the InChIKey of trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one?
The InChIKey is YOWLWLNDQBWXRF-CZUORRHYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(2)11-13-9-14(18)7-8-16(13,19)12-5-4-6-15(10-12)20-3/h4-6,10,13,19H,7-9,11H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one?
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(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)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 54519657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).