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

C11H19NO — CID 116568965

IUPAC1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CCCC(N)C1
InChIInChI=1S/C11H19NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h9-10H,1,3-7,12H2,2H3
InChIKeyMARXTGFWTFBGPF-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.04
Rot. Bonds3

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

1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one (PubChem CID 116568965) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one
PubChem CID116568965
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CCCC(N)C1
InChIInChI=1S/C11H19NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h9-10H,1,3-7,12H2,2H3
InChIKeyMARXTGFWTFBGPF-UHFFFAOYSA-N
XLogP2.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminocyclohexyl)-3-methylidenepentan-1-one
CID 116569028
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one
CID 115780574
1-(3-aminocyclohexyl)pent-4-en-1-one
CID 116568806
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
1-(3-aminocyclohexyl)-3-methylbut-2-en-1-one
CID 67326135
1-[(1S,3R)-3-aminocyclohexyl]-3-methylbut-2-en-1-one
CID 59174733
3-amino-N-but-3-en-2-ylcyclohexane-1-carboxamide
CID 115739612
N-(3-acetamidopropyl)-3-aminocyclohexane-1-carboxamide
CID 119725928
3-amino-N,N-bis(2-methylpropyl)cyclohexane-1-carboxamide
CID 55134536
1-[(1R,3S)-3-aminocyclohexyl]prop-2-en-1-one
CID 178190936

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one (CID 116568965) is 1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1CCCC(N)C1.
What is the InChIKey of 1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one?
The InChIKey is MARXTGFWTFBGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h9-10H,1,3-7,12H2,2H3.
What are the key properties of 1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one?
1-(3-aminocyclohexyl)-3-methylbut-3-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.04, 3 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-3-en-1-one is sourced from PubChem (CID 116568965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).