1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one

C12H19NO — CID 144778052

IUPAC1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one
SMILESCCC(=O)CCNCC1=CCCC=C1
InChIInChI=1S/C12H19NO/c1-2-12(14)8-9-13-10-11-6-4-3-5-7-11/h4,6-7,13H,2-3,5,8-10H2,1H3
InChIKeyUUGKBJASJWULSA-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.22
Rot. Bonds6

About 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one

1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one (PubChem CID 144778052) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one
PubChem CID144778052
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one
SMILESCCC(=O)CCNCC1=CCCC=C1
InChIInChI=1S/C12H19NO/c1-2-12(14)8-9-13-10-11-6-4-3-5-7-11/h4,6-7,13H,2-3,5,8-10H2,1H3
InChIKeyUUGKBJASJWULSA-UHFFFAOYSA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine
CID 143376270
2-(cyclohexa-1,5-dien-1-ylmethyl)-1,1-dimethylhydrazine
CID 170005983
3-cyclohexa-1,5-dien-1-yl-N-ethylsulfonylpropanamide;molecular hydrogen
CID 156816521
2-cyclohexa-1,5-dien-1-yl-N-methanethioylacetamide;N-methylmethanamine
CID 143657585
S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
CID 166895563
N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine
CID 90065158
(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
CID 55252563
3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
CID 178167995
N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide
CID 170040884
tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate
CID 143754531
(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine
CID 143761015

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one (CID 144778052) is 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one is CCC(=O)CCNCC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one?
The InChIKey is UUGKBJASJWULSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-12(14)8-9-13-10-11-6-4-3-5-7-11/h4,6-7,13H,2-3,5,8-10H2,1H3.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one?
1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one has a molecular weight of 193.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one is sourced from PubChem (CID 144778052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).