3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one

C13H17NO2 — CID 70492292

IUPAC3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
SMILESCC(=O)c1ccc(CC(CN)C(C)=O)cc1
InChIInChI=1S/C13H17NO2/c1-9(15)12-5-3-11(4-6-12)7-13(8-14)10(2)16/h3-6,13H,7-8,14H2,1-2H3
InChIKeyURBDBVVPXYTDHK-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.60
Rot. Bonds5

About 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one

3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one (PubChem CID 70492292) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one.

Molecular Properties

Compound Name3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
PubChem CID70492292
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
SMILESCC(=O)c1ccc(CC(CN)C(C)=O)cc1
InChIInChI=1S/C13H17NO2/c1-9(15)12-5-3-11(4-6-12)7-13(8-14)10(2)16/h3-6,13H,7-8,14H2,1-2H3
InChIKeyURBDBVVPXYTDHK-UHFFFAOYSA-N
XLogP1.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
CID 86775823
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone
CID 70623824
ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452
2-(aminomethyl)-3-(4-tert-butylphenyl)-N-methylpropanamide
CID 62095937
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
1-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethanone
CID 97304566
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329580
N-[1-[4-(4-acetylphenyl)phenyl]-3-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 77465516

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one?
The IUPAC name of 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one (CID 70492292) is 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one.
What is the SMILES notation for 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one?
The canonical SMILES for 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one is CC(=O)c1ccc(CC(CN)C(C)=O)cc1.
What is the InChIKey of 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one?
The InChIKey is URBDBVVPXYTDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(15)12-5-3-11(4-6-12)7-13(8-14)10(2)16/h3-6,13H,7-8,14H2,1-2H3.
What are the key properties of 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one?
3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one has a molecular weight of 219.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one is sourced from PubChem (CID 70492292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).