5-anilinohexan-3-one

C12H17NO — CID 10397682

IUPAC5-anilinohexan-3-one
SMILESCCC(=O)CC(C)Nc1ccccc1
InChIInChI=1S/C12H17NO/c1-3-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3
InChIKeyWBUNPHRKYRXACF-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.86
Rot. Bonds5

About 5-anilinohexan-3-one

5-anilinohexan-3-one (PubChem CID 10397682) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-anilinohexan-3-one.

Molecular Properties

Compound Name5-anilinohexan-3-one
PubChem CID10397682
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5-anilinohexan-3-one
SMILESCCC(=O)CC(C)Nc1ccccc1
InChIInChI=1S/C12H17NO/c1-3-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3
InChIKeyWBUNPHRKYRXACF-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3R)-3-anilinobutanoate
CID 11333008
5-(benzylamino)hexan-3-one
CID 10998159
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502
tert-butyl N-(3-anilinobutanoyl)carbamate
CID 11608842
5-phenylsulfanylhexan-3-one
CID 11275800
(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one
CID 158430583
1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778
2-anilinopropanoic acid;hydrochloride
CID 19096756
4-oxo-2-phenylhexanoic acid
CID 13284198
(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
CID 71432875
(3S)-3-(naphthalen-2-ylamino)butanoic acid;hydrochloride
CID 71432857
3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid
CID 166239589

Frequently Asked Questions

What is the IUPAC name of 5-anilinohexan-3-one?
The IUPAC name of 5-anilinohexan-3-one (CID 10397682) is 5-anilinohexan-3-one.
What is the SMILES notation for 5-anilinohexan-3-one?
The canonical SMILES for 5-anilinohexan-3-one is CCC(=O)CC(C)Nc1ccccc1.
What is the InChIKey of 5-anilinohexan-3-one?
The InChIKey is WBUNPHRKYRXACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3.
What are the key properties of 5-anilinohexan-3-one?
5-anilinohexan-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilinohexan-3-one is sourced from PubChem (CID 10397682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).