3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C19H25NO — CID 3714363

IUPAC3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(NC=C2C(=O)C3(C)CCC2C3(C)C)cc1C
InChIInChI=1S/C19H25NO/c1-12-6-7-14(10-13(12)2)20-11-15-16-8-9-19(5,17(15)21)18(16,3)4/h6-7,10-11,16,20H,8-9H2,1-5H3
InChIKeyBCFQNBKACBVJKN-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.62
Rot. Bonds2

About 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 3714363) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID3714363
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(NC=C2C(=O)C3(C)CCC2C3(C)C)cc1C
InChIInChI=1S/C19H25NO/c1-12-6-7-14(10-13(12)2)20-11-15-16-8-9-19(5,17(15)21)18(16,3)4/h6-7,10-11,16,20H,8-9H2,1-5H3
InChIKeyBCFQNBKACBVJKN-UHFFFAOYSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

2-Methylamino-9-fluorenone
CID 224104
3-[(3,4-Dimethylphenyl)imino]-1-(4-methylphenyl)-1-propen-1-ol
CID 5285370
(E)-3-(3,4-dimethylanilino)-1-phenylprop-2-en-1-one
CID 2290919
(Z)-5,5-dimethyl-2-(3-(p-tolylamino)acryloyl)cyclohexane-1,3-dione
CID 5389028
3-[(3,4-Dimethylanilino)methylene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3100410
3-(3,4-Dimethylanilino)-1-(4-methylphenyl)-2-propen-1-one
CID 758613
(1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one
CID 71582862
5,5,6-Trimethyl-3-(phenyl(phenylamino)methyl)bicyclo(2.2.1)heptan-2-one
CID 602839
1,7,7-Trimethyl-3-{[(1-phenylethyl)amino]methylene}bicyclo[2.2.1]heptan-2-one
CID 2828140
Fluoren-9-one, 2-ethylamino-
CID 224106
3-(3,4-Dimethylanilino)-1-(4-methylphenyl)-1-propanone
CID 4563863
3-(9H-fluoren-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 1240894

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 3714363) is 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is Cc1ccc(NC=C2C(=O)C3(C)CCC2C3(C)C)cc1C.
What is the InChIKey of 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is BCFQNBKACBVJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-12-6-7-14(10-13(12)2)20-11-15-16-8-9-19(5,17(15)21)18(16,3)4/h6-7,10-11,16,20H,8-9H2,1-5H3.
What are the key properties of 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 283.42 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 3714363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).