4-(methylamino)-4-(3-methylphenyl)butan-2-one

C12H17NO — CID 116956083

IUPAC4-(methylamino)-4-(3-methylphenyl)butan-2-one
SMILESCNC(CC(C)=O)c1cccc(C)c1
InChIInChI=1S/C12H17NO/c1-9-5-4-6-11(7-9)12(13-3)8-10(2)14/h4-7,12-13H,8H2,1-3H3
InChIKeyDOUNDBSAURNFRB-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.23
Rot. Bonds4

About 4-(methylamino)-4-(3-methylphenyl)butan-2-one

4-(methylamino)-4-(3-methylphenyl)butan-2-one (PubChem CID 116956083) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-(methylamino)-4-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(methylamino)-4-(3-methylphenyl)butan-2-one
PubChem CID116956083
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-(methylamino)-4-(3-methylphenyl)butan-2-one
SMILESCNC(CC(C)=O)c1cccc(C)c1
InChIInChI=1S/C12H17NO/c1-9-5-4-6-11(7-9)12(13-3)8-10(2)14/h4-7,12-13H,8H2,1-3H3
InChIKeyDOUNDBSAURNFRB-UHFFFAOYSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
methyl 4-(methylamino)-4-(3-methylphenyl)butanoate
CID 116955565
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 89324001
N-methyl-2-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylacetamide
CID 114232153
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
4-(4-chlorophenyl)-4-(methylamino)butan-2-one
CID 116955972
N-methyl-1-(3-methylphenyl)-3-phenylpropan-1-amine
CID 60818529
N-[2-hydroxy-1-(3-methylphenyl)ethyl]-2-methylpropanamide
CID 20635114
N-methyl-1-(3-methylphenyl)decan-1-amine
CID 55186614
N-methyl-1-(3-methylphenyl)hex-4-yn-1-amine
CID 104804760
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-(3-methylphenyl)butan-2-one?
The IUPAC name of 4-(methylamino)-4-(3-methylphenyl)butan-2-one (CID 116956083) is 4-(methylamino)-4-(3-methylphenyl)butan-2-one.
What is the SMILES notation for 4-(methylamino)-4-(3-methylphenyl)butan-2-one?
The canonical SMILES for 4-(methylamino)-4-(3-methylphenyl)butan-2-one is CNC(CC(C)=O)c1cccc(C)c1.
What is the InChIKey of 4-(methylamino)-4-(3-methylphenyl)butan-2-one?
The InChIKey is DOUNDBSAURNFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-4-6-11(7-9)12(13-3)8-10(2)14/h4-7,12-13H,8H2,1-3H3.
What are the key properties of 4-(methylamino)-4-(3-methylphenyl)butan-2-one?
4-(methylamino)-4-(3-methylphenyl)butan-2-one has a molecular weight of 191.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 116956083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).