4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one

C16H25NO — CID 116956060

IUPAC4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one
SMILESCNC(CC(C)=O)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C16H25NO/c1-11-9-13(16(3,4)5)7-8-14(11)15(17-6)10-12(2)18/h7-9,15,17H,10H2,1-6H3
InChIKeyZWBWJMXAUJVQAI-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.53
Rot. Bonds4

About 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one

4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one (PubChem CID 116956060) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one
PubChem CID116956060
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one
SMILESCNC(CC(C)=O)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C16H25NO/c1-11-9-13(16(3,4)5)7-8-14(11)15(17-6)10-12(2)18/h7-9,15,17H,10H2,1-6H3
InChIKeyZWBWJMXAUJVQAI-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile
CID 116955178
1-(4-tert-butyl-2-methylphenyl)-1-(methylamino)propan-2-ol
CID 116859476
2-amino-2-(4-tert-butyl-2-methylphenyl)acetamide
CID 116850789
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
1-(4-tert-butyl-2-methylphenyl)-2-(methylamino)ethanone
CID 82493915
1-(4-tert-butyl-2-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948125
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine
CID 116952746
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
CID 116940218
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol
CID 116863579
5-(5-tert-butyl-2-ethylphenyl)-4-methylpentan-2-one
CID 83927567

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one?
The IUPAC name of 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one (CID 116956060) is 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one?
The canonical SMILES for 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one is CNC(CC(C)=O)c1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one?
The InChIKey is ZWBWJMXAUJVQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11-9-13(16(3,4)5)7-8-14(11)15(17-6)10-12(2)18/h7-9,15,17H,10H2,1-6H3.
What are the key properties of 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one?
4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one has a molecular weight of 247.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 116956060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).