1-amino-4-(2,4-dimethylphenyl)butan-2-one

C12H17NO — CID 82281462

IUPAC1-amino-4-(2,4-dimethylphenyl)butan-2-one
SMILESCc1ccc(CCC(=O)CN)c(C)c1
InChIInChI=1S/C12H17NO/c1-9-3-4-11(10(2)7-9)5-6-12(14)8-13/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyICKSOTPPAFLCHI-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.76
Rot. Bonds4

About 1-amino-4-(2,4-dimethylphenyl)butan-2-one

1-amino-4-(2,4-dimethylphenyl)butan-2-one (PubChem CID 82281462) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-amino-4-(2,4-dimethylphenyl)butan-2-one.

Molecular Properties

Compound Name1-amino-4-(2,4-dimethylphenyl)butan-2-one
PubChem CID82281462
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-amino-4-(2,4-dimethylphenyl)butan-2-one
SMILESCc1ccc(CCC(=O)CN)c(C)c1
InChIInChI=1S/C12H17NO/c1-9-3-4-11(10(2)7-9)5-6-12(14)8-13/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyICKSOTPPAFLCHI-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-6-(2,4-dimethylphenyl)hexane-2,5-dione
CID 158299376
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-(2,4-dimethylphenyl)propanehydrazide
CID 116843444
4-(2,4-dimethylphenyl)-2-oxobutanoic acid
CID 57302764
N-[4-(carbamoylamino)phenyl]-3-(2,4-dimethylphenyl)propanamide
CID 33155134
N-[(2S)-1-aminopropan-2-yl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 120507266
(2,4-dimethylphenyl)methyl 2-aminoacetate
CID 82112007
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
2-(2,4-dimethylphenyl)ethyl carbamate
CID 123427544
N-(3-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)propanamide
CID 119995938
N-(3-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-N-methylpropanamide
CID 115272486
2-propan-2-yloxyethyl 3-(2,4-dimethylphenyl)propanoate
CID 78832911

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2,4-dimethylphenyl)butan-2-one?
The IUPAC name of 1-amino-4-(2,4-dimethylphenyl)butan-2-one (CID 82281462) is 1-amino-4-(2,4-dimethylphenyl)butan-2-one.
What is the SMILES notation for 1-amino-4-(2,4-dimethylphenyl)butan-2-one?
The canonical SMILES for 1-amino-4-(2,4-dimethylphenyl)butan-2-one is Cc1ccc(CCC(=O)CN)c(C)c1.
What is the InChIKey of 1-amino-4-(2,4-dimethylphenyl)butan-2-one?
The InChIKey is ICKSOTPPAFLCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-3-4-11(10(2)7-9)5-6-12(14)8-13/h3-4,7H,5-6,8,13H2,1-2H3.
What are the key properties of 1-amino-4-(2,4-dimethylphenyl)butan-2-one?
1-amino-4-(2,4-dimethylphenyl)butan-2-one has a molecular weight of 191.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2,4-dimethylphenyl)butan-2-one is sourced from PubChem (CID 82281462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).