4-(3-acetyl-N-methylanilino)butan-2-one

C13H17NO2 — CID 117029542

IUPAC4-(3-acetyl-N-methylanilino)butan-2-one
SMILESCC(=O)CCN(C)c1cccc(C(C)=O)c1
InChIInChI=1S/C13H17NO2/c1-10(15)7-8-14(3)13-6-4-5-12(9-13)11(2)16/h4-6,9H,7-8H2,1-3H3
InChIKeyFDOVRHXAILGWQS-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.30
Rot. Bonds5

About 4-(3-acetyl-N-methylanilino)butan-2-one

4-(3-acetyl-N-methylanilino)butan-2-one (PubChem CID 117029542) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(3-acetyl-N-methylanilino)butan-2-one.

Molecular Properties

Compound Name4-(3-acetyl-N-methylanilino)butan-2-one
PubChem CID117029542
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(3-acetyl-N-methylanilino)butan-2-one
SMILESCC(=O)CCN(C)c1cccc(C(C)=O)c1
InChIInChI=1S/C13H17NO2/c1-10(15)7-8-14(3)13-6-4-5-12(9-13)11(2)16/h4-6,9H,7-8H2,1-3H3
InChIKeyFDOVRHXAILGWQS-UHFFFAOYSA-N
XLogP2.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone
CID 112514419
3-(N-methylanilino)-1-phenylpropan-1-one
CID 15652804
2-(3-acetyl-N-nitrosoanilino)acetic acid
CID 14984140
N-(3-acetylphenyl)-3-(dimethylamino)benzamide
CID 7922589
3-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 82537728
4-(2,6-diethyl-N-methylanilino)butan-2-one
CID 117029527
N'-(3-acetylphenyl)-N'-hydroxybutanediamide
CID 174524493
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
N-(3-acetamidophenyl)-3-(N-methylanilino)propanamide
CID 109034676
5-(3-acetylphenyl)pentan-2-one
CID 11052734
3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid
CID 82321334
1-(3-acetylphenyl)propan-2-one
CID 12950417

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-N-methylanilino)butan-2-one?
The IUPAC name of 4-(3-acetyl-N-methylanilino)butan-2-one (CID 117029542) is 4-(3-acetyl-N-methylanilino)butan-2-one.
What is the SMILES notation for 4-(3-acetyl-N-methylanilino)butan-2-one?
The canonical SMILES for 4-(3-acetyl-N-methylanilino)butan-2-one is CC(=O)CCN(C)c1cccc(C(C)=O)c1.
What is the InChIKey of 4-(3-acetyl-N-methylanilino)butan-2-one?
The InChIKey is FDOVRHXAILGWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)7-8-14(3)13-6-4-5-12(9-13)11(2)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-(3-acetyl-N-methylanilino)butan-2-one?
4-(3-acetyl-N-methylanilino)butan-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-N-methylanilino)butan-2-one is sourced from PubChem (CID 117029542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).