4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one

C16H23NO2 — CID 115240070

IUPAC4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one
SMILESCOc1ccc(N(C)CC2CCC(=O)CC2)cc1C
InChIInChI=1S/C16H23NO2/c1-12-10-14(6-9-16(12)19-3)17(2)11-13-4-7-15(18)8-5-13/h6,9-10,13H,4-5,7-8,11H2,1-3H3
InChIKeyQSSXGKLTJRAGJS-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.20
Rot. Bonds4

About 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one

4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one (PubChem CID 115240070) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one
PubChem CID115240070
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one
SMILESCOc1ccc(N(C)CC2CCC(=O)CC2)cc1C
InChIInChI=1S/C16H23NO2/c1-12-10-14(6-9-16(12)19-3)17(2)11-13-4-7-15(18)8-5-13/h6,9-10,13H,4-5,7-8,11H2,1-3H3
InChIKeyQSSXGKLTJRAGJS-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-N-methylanilino)methyl]cyclohexan-1-one
CID 115240065
3-ethyl-4-methoxy-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209878
4-(4-methoxy-3-methylbenzoyl)cyclohexan-1-one
CID 116920244
N,3,4-trimethyl-N-[[4-(methylamino)cyclohexyl]methyl]aniline
CID 115213609
4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline
CID 62129636
4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 115240190
N-(4-methoxy-3-methylphenyl)-N-methylazetidin-3-amine
CID 117040526
N-[(3-aminocyclobutyl)methyl]-N,3,4-trimethylaniline
CID 115213894
1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199109
N-(azetidin-3-ylmethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115207406
3-(4-methoxy-N,3-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 115135188
4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]cyclohexan-1-one
CID 116928623

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one (CID 115240070) is 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one is COc1ccc(N(C)CC2CCC(=O)CC2)cc1C.
What is the InChIKey of 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one?
The InChIKey is QSSXGKLTJRAGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-10-14(6-9-16(12)19-3)17(2)11-13-4-7-15(18)8-5-13/h6,9-10,13H,4-5,7-8,11H2,1-3H3.
What are the key properties of 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one?
4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one is sourced from PubChem (CID 115240070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).