3-(methylamino)-1-(4-methylphenyl)butan-2-one

C12H17NO — CID 116565005

IUPAC3-(methylamino)-1-(4-methylphenyl)butan-2-one
SMILESCNC(C)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C12H17NO/c1-9-4-6-11(7-5-9)8-12(14)10(2)13-3/h4-7,10,13H,8H2,1-3H3
InChIKeyABKHFLXHZYDYOZ-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.71
Rot. Bonds4

About 3-(methylamino)-1-(4-methylphenyl)butan-2-one

3-(methylamino)-1-(4-methylphenyl)butan-2-one (PubChem CID 116565005) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-(methylamino)-1-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(4-methylphenyl)butan-2-one
PubChem CID116565005
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-(methylamino)-1-(4-methylphenyl)butan-2-one
SMILESCNC(C)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C12H17NO/c1-9-4-6-11(7-5-9)8-12(14)10(2)13-3/h4-7,10,13H,8H2,1-3H3
InChIKeyABKHFLXHZYDYOZ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(methylamino)-1-phenylbutan-2-one
CID 116564854
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980
4-amino-3-methyl-1-(4-methylphenyl)pentan-2-one
CID 116612281
3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 61077540
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
N-(2-hydroxypropyl)-2-(4-methylphenyl)acetamide
CID 43418404
(3-oxo-4-phenylbutan-2-yl)carbamic acid
CID 67239937
N-[(2R)-2-hydroxypropyl]-2-(4-methylphenyl)acetamide
CID 83032531
N-methyl-2-[4-[1-(4-methylphenyl)ethylamino]phenyl]acetamide
CID 43714072
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
N-[4-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 22239429
N-methyl-2-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 43713951

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(4-methylphenyl)butan-2-one?
The IUPAC name of 3-(methylamino)-1-(4-methylphenyl)butan-2-one (CID 116565005) is 3-(methylamino)-1-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(4-methylphenyl)butan-2-one?
The canonical SMILES for 3-(methylamino)-1-(4-methylphenyl)butan-2-one is CNC(C)C(=O)Cc1ccc(C)cc1.
What is the InChIKey of 3-(methylamino)-1-(4-methylphenyl)butan-2-one?
The InChIKey is ABKHFLXHZYDYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-4-6-11(7-5-9)8-12(14)10(2)13-3/h4-7,10,13H,8H2,1-3H3.
What are the key properties of 3-(methylamino)-1-(4-methylphenyl)butan-2-one?
3-(methylamino)-1-(4-methylphenyl)butan-2-one has a molecular weight of 191.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 116565005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).