4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one

C17H25NO2 — CID 139958715

IUPAC4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one
SMILESCOc1cccc(C2C(CN(C)C)CCC(=O)C2C)c1
InChIInChI=1S/C17H25NO2/c1-12-16(19)9-8-14(11-18(2)3)17(12)13-6-5-7-15(10-13)20-4/h5-7,10,12,14,17H,8-9,11H2,1-4H3
InChIKeyRWNZAJLDMLLUAD-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.96
Rot. Bonds4

About 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one

4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one (PubChem CID 139958715) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one
PubChem CID139958715
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one
SMILESCOc1cccc(C2C(CN(C)C)CCC(=O)C2C)c1
InChIInChI=1S/C17H25NO2/c1-12-16(19)9-8-14(11-18(2)3)17(12)13-6-5-7-15(10-13)20-4/h5-7,10,12,14,17H,8-9,11H2,1-4H3
InChIKeyRWNZAJLDMLLUAD-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
CID 142655738
1-[(1S,2R)-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine;hydrochloride
CID 22883942
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol
CID 91213818
carbanide;1-cyclopropyl-3-methoxybenzene;tungsten
CID 169265135
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 98153067
3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
CID 70140709
3-(3-cyclopropyloxyphenyl)-2-methylcyclopentan-1-one
CID 114522911
3-(3-methoxyphenyl)cycloheptan-1-one
CID 64505032
1-methoxy-3-(4-methylidenecyclohexyl)benzene
CID 89380194

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one?
The IUPAC name of 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one (CID 139958715) is 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one.
What is the SMILES notation for 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one?
The canonical SMILES for 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one is COc1cccc(C2C(CN(C)C)CCC(=O)C2C)c1.
What is the InChIKey of 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one?
The InChIKey is RWNZAJLDMLLUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-16(19)9-8-14(11-18(2)3)17(12)13-6-5-7-15(10-13)20-4/h5-7,10,12,14,17H,8-9,11H2,1-4H3.
What are the key properties of 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one?
4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one has a molecular weight of 275.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2-methylcyclohexan-1-one is sourced from PubChem (CID 139958715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).