1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one

C11H19NO — CID 67326135

IUPAC1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1CCCC(N)C1
InChIInChI=1S/C11H19NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h6,9-10H,3-5,7,12H2,1-2H3
InChIKeyKAVKMHUKRTUSRW-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.04
Rot. Bonds2

About 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one

1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one (PubChem CID 67326135) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one
PubChem CID67326135
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1CCCC(N)C1
InChIInChI=1S/C11H19NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h6,9-10H,3-5,7,12H2,1-2H3
InChIKeyKAVKMHUKRTUSRW-UHFFFAOYSA-N
XLogP2.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,3R)-3-aminocyclohexyl]-3-methylbut-2-en-1-one
CID 59174733
3-methyl-1-[(1S,3R)-3-methylcyclohexyl]but-2-en-1-one
CID 89432660
1-(3-ethylcyclohexyl)-3-methylbut-2-en-1-one
CID 79190045
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one
CID 178190936
1-[(1S,3S)-3-aminocyclohexyl]prop-2-en-1-one
CID 178194048
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
CID 103455460
N-(3-aminocyclohexyl)-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide
CID 142723146
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one
CID 116568965
3-amino-N-cyclopentyl-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119696948

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one (CID 67326135) is 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)C1CCCC(N)C1.
What is the InChIKey of 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one?
The InChIKey is KAVKMHUKRTUSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h6,9-10H,3-5,7,12H2,1-2H3.
What are the key properties of 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one?
1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 67326135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).