1-[(2,4-dimethylphenyl)methylamino]propan-2-one

C12H17NO — CID 115234682

IUPAC1-[(2,4-dimethylphenyl)methylamino]propan-2-one
SMILESCC(=O)CNCc1ccc(C)cc1C
InChIInChI=1S/C12H17NO/c1-9-4-5-12(10(2)6-9)8-13-7-11(3)14/h4-6,13H,7-8H2,1-3H3
InChIKeyYYFCWTQSIFSIAI-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.98
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)methylamino]propan-2-one

1-[(2,4-dimethylphenyl)methylamino]propan-2-one (PubChem CID 115234682) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methylamino]propan-2-one.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methylamino]propan-2-one
PubChem CID115234682
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-[(2,4-dimethylphenyl)methylamino]propan-2-one
SMILESCC(=O)CNCc1ccc(C)cc1C
InChIInChI=1S/C12H17NO/c1-9-4-5-12(10(2)6-9)8-13-7-11(3)14/h4-6,13H,7-8H2,1-3H3
InChIKeyYYFCWTQSIFSIAI-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
N-[2-[(2,4-dimethylphenyl)methylamino]ethyl]-2-methylpropanamide
CID 28650775
1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
CID 115234729
(2S)-1-[(2,4-dimethylphenyl)methylamino]propan-2-ol
CID 93033161
N-[(2,4-dimethylphenyl)methyl]-2-hydroxyacetamide
CID 82125722
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
3-[(2,4-dimethylphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 113278332
N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 16774947
3-[(2,4-dimethylphenyl)methylamino]-3-methylbutanamide
CID 106095989
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methylamino]propan-2-one?
The IUPAC name of 1-[(2,4-dimethylphenyl)methylamino]propan-2-one (CID 115234682) is 1-[(2,4-dimethylphenyl)methylamino]propan-2-one.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methylamino]propan-2-one?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methylamino]propan-2-one is CC(=O)CNCc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methylamino]propan-2-one?
The InChIKey is YYFCWTQSIFSIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-4-5-12(10(2)6-9)8-13-7-11(3)14/h4-6,13H,7-8H2,1-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methylamino]propan-2-one?
1-[(2,4-dimethylphenyl)methylamino]propan-2-one has a molecular weight of 191.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methylamino]propan-2-one is sourced from PubChem (CID 115234682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).