3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one

C17H25NO3 — CID 139741211

IUPAC3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc(C2(O)CCC(=O)CC2CCN(C)C)c1
InChIInChI=1S/C17H25NO3/c1-18(2)10-8-14-11-15(19)7-9-17(14,20)13-5-4-6-16(12-13)21-3/h4-6,12,14,20H,7-11H2,1-3H3
InChIKeyQNZQSNGDJPKRLF-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.20
Rot. Bonds5

About 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one

3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one (PubChem CID 139741211) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
PubChem CID139741211
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc(C2(O)CCC(=O)CC2CCN(C)C)c1
InChIInChI=1S/C17H25NO3/c1-18(2)10-8-14-11-15(19)7-9-17(14,20)13-5-4-6-16(12-13)21-3/h4-6,12,14,20H,7-11H2,1-3H3
InChIKeyQNZQSNGDJPKRLF-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.20
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
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 18980455
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
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
(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2,4-dihydro-1H-acridin-3-ol
CID 54119499
[(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-trimethylazanium
CID 7083191
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
CID 149029383
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one (CID 139741211) is 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one is COc1cccc(C2(O)CCC(=O)CC2CCN(C)C)c1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one?
The InChIKey is QNZQSNGDJPKRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18(2)10-8-14-11-15(19)7-9-17(14,20)13-5-4-6-16(12-13)21-3/h4-6,12,14,20H,7-11H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one?
3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 139741211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).