2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one

C16H21NO2 — CID 18753190

IUPAC2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1cccc(C2=C(CN(C)C)C(=O)CCC2)c1
InChIInChI=1S/C16H21NO2/c1-17(2)11-15-14(8-5-9-16(15)18)12-6-4-7-13(10-12)19-3/h4,6-7,10H,5,8-9,11H2,1-3H3
InChIKeyAZZUBANFFVECKZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.76
Rot. Bonds4

About 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one

2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 18753190) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID18753190
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1cccc(C2=C(CN(C)C)C(=O)CCC2)c1
InChIInChI=1S/C16H21NO2/c1-17(2)11-15-14(8-5-9-16(15)18)12-6-4-7-13(10-12)19-3/h4,6-7,10H,5,8-9,11H2,1-3H3
InChIKeyAZZUBANFFVECKZ-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 169410270
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2-(3-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
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6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one
CID 70597219
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CID 175169762
methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate
CID 25228855
2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione
CID 13464735
methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate
CID 59504388
4-[(3-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
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CID 615098
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CID 12972206

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one (CID 18753190) is 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one is COc1cccc(C2=C(CN(C)C)C(=O)CCC2)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is AZZUBANFFVECKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17(2)11-15-14(8-5-9-16(15)18)12-6-4-7-13(10-12)19-3/h4,6-7,10H,5,8-9,11H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one?
2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 18753190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).