6-(3-methylanilino)hexan-3-one

C13H19NO — CID 10798292

IUPAC6-(3-methylanilino)hexan-3-one
SMILESCCC(=O)CCCNc1cccc(C)c1
InChIInChI=1S/C13H19NO/c1-3-13(15)8-5-9-14-12-7-4-6-11(2)10-12/h4,6-7,10,14H,3,5,8-9H2,1-2H3
InChIKeyJVPQGSVXBPPYKQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.17
Rot. Bonds6

About 6-(3-methylanilino)hexan-3-one

6-(3-methylanilino)hexan-3-one (PubChem CID 10798292) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 6-(3-methylanilino)hexan-3-one.

Molecular Properties

Compound Name6-(3-methylanilino)hexan-3-one
PubChem CID10798292
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name6-(3-methylanilino)hexan-3-one
SMILESCCC(=O)CCCNc1cccc(C)c1
InChIInChI=1S/C13H19NO/c1-3-13(15)8-5-9-14-12-7-4-6-11(2)10-12/h4,6-7,10,14H,3,5,8-9H2,1-2H3
InChIKeyJVPQGSVXBPPYKQ-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-anilinooctan-4-one
CID 10680405
N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
N-butyl-3-methylaniline;phenol
CID 18006904
N-butyl-N-methyl-3-(3-methylanilino)propanamide
CID 109032339
2-[3-(3-methylanilino)propylamino]ethanol
CID 142203244
5-(3-methylanilino)-1-sulfanylpentan-2-ol
CID 25211618
N-(3-ethylhex-3-enyl)-3-methylaniline
CID 142117725
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
N'-hydroxy-5-(3-methylanilino)pentanimidamide
CID 77025899
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
1-(4-chlorophenyl)-3-(3-methylanilino)propan-1-one
CID 94283002

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylanilino)hexan-3-one?
The IUPAC name of 6-(3-methylanilino)hexan-3-one (CID 10798292) is 6-(3-methylanilino)hexan-3-one.
What is the SMILES notation for 6-(3-methylanilino)hexan-3-one?
The canonical SMILES for 6-(3-methylanilino)hexan-3-one is CCC(=O)CCCNc1cccc(C)c1.
What is the InChIKey of 6-(3-methylanilino)hexan-3-one?
The InChIKey is JVPQGSVXBPPYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-13(15)8-5-9-14-12-7-4-6-11(2)10-12/h4,6-7,10,14H,3,5,8-9H2,1-2H3.
What are the key properties of 6-(3-methylanilino)hexan-3-one?
6-(3-methylanilino)hexan-3-one has a molecular weight of 205.30 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylanilino)hexan-3-one is sourced from PubChem (CID 10798292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).