4-amino-3-methyl-1-(2-methylphenyl)butan-2-one

C12H17NO — CID 116564539

IUPAC4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
SMILESCc1ccccc1CC(=O)C(C)CN
InChIInChI=1S/C12H17NO/c1-9-5-3-4-6-11(9)7-12(14)10(2)8-13/h3-6,10H,7-8,13H2,1-2H3
InChIKeyCGAUUAJOUMWSDR-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.70
Rot. Bonds4

About 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one

4-amino-3-methyl-1-(2-methylphenyl)butan-2-one (PubChem CID 116564539) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
PubChem CID116564539
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
SMILESCc1ccccc1CC(=O)C(C)CN
InChIInChI=1S/C12H17NO/c1-9-5-3-4-6-11(9)7-12(14)10(2)8-13/h3-6,10H,7-8,13H2,1-2H3
InChIKeyCGAUUAJOUMWSDR-UHFFFAOYSA-N
XLogP1.70
TPSA43.09 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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
CID 116574564
4-amino-3-methyl-1-naphthalen-1-ylbutan-2-one
CID 116564413
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350390
4-amino-1-(2-amino-3-pyridinyl)-3-methylbutan-2-one
CID 116564663
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
2-(2-methylphenyl)acetic acid
CID 67440217
4-methyl-1-(2-methylphenyl)heptan-3-one
CID 107891244
(2R)-2-N-[(2-methylphenyl)methyl]propane-1,2-diamine
CID 104867967
(2R)-2-methyl-3-(2-methylphenyl)propanoyl chloride
CID 42328007
5-amino-1-(2-fluorophenyl)-3-methylpentan-2-one
CID 116594933
4-amino-3-methyl-1-quinolin-2-ylbutan-2-one
CID 116564666
1,3-bis(2-methylphenyl)-1-phenylpropan-2-one
CID 15504285

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one?
The IUPAC name of 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one (CID 116564539) is 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one.
What is the SMILES notation for 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one?
The canonical SMILES for 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one is Cc1ccccc1CC(=O)C(C)CN.
What is the InChIKey of 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one?
The InChIKey is CGAUUAJOUMWSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-3-4-6-11(9)7-12(14)10(2)8-13/h3-6,10H,7-8,13H2,1-2H3.
What are the key properties of 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one?
4-amino-3-methyl-1-(2-methylphenyl)butan-2-one has a molecular weight of 191.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-1-(2-methylphenyl)butan-2-one is sourced from PubChem (CID 116564539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).