5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one

C14H24N2O — CID 90741095

IUPAC5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one
SMILES[H]/N=C1\C=CCC(C(C)CC(C)C(C)=O)C1CN
InChIInChI=1S/C14H24N2O/c1-9(11(3)17)7-10(2)12-5-4-6-14(16)13(12)8-15/h4,6,9-10,12-13,16H,5,7-8,15H2,1-3H3/b16-14+
InChIKeyZDAOHUHLLTYINE-JQIJEIRASA-N
MW236.36 g/mol
LogP2.41
Rot. Bonds5

About 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one

5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one (PubChem CID 90741095) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one.

Molecular Properties

Compound Name5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one
PubChem CID90741095
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one
SMILES[H]/N=C1\C=CCC(C(C)CC(C)C(C)=O)C1CN
InChIInChI=1S/C14H24N2O/c1-9(11(3)17)7-10(2)12-5-4-6-14(16)13(12)8-15/h4,6,9-10,12-13,16H,5,7-8,15H2,1-3H3/b16-14+
InChIKeyZDAOHUHLLTYINE-JQIJEIRASA-N
XLogP2.41
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one
CID 91109899
(E)-8-imino-3-methyl-7-methylideneundec-9-en-2-one
CID 123151880
6-Imino-2-(4-methylpentyl)cyclohept-4-en-1-one
CID 123590001
1-[5-Imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one
CID 123709377
(4R)-4-[(3S)-3-amino-4-methyliminopentyl]cyclohex-2-en-1-one
CID 132095508
5-Cyclohex-2-en-1-yl-3-iminopentan-2-one
CID 163762515
potassium;2,3-dimethylnonane;ethane;(E)-5-imino-4-methanidylhex-3-en-1-amine;tridecane;tridecan-2-one
CID 172566628
1-[6-[4-(2,3-Dihydropyridin-6-yl)butyl]-5-methyl-2,3,4,5-tetrahydropyridin-4-yl]heptan-2-one
CID 141840836
(2S)-2-amino-1-cyclohex-3-en-1-yloctan-3-one
CID 142978395

Frequently Asked Questions

What is the IUPAC name of 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one?
The IUPAC name of 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one (CID 90741095) is 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one.
What is the SMILES notation for 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one?
The canonical SMILES for 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one is [H]/N=C1\C=CCC(C(C)CC(C)C(C)=O)C1CN.
What is the InChIKey of 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one?
The InChIKey is ZDAOHUHLLTYINE-JQIJEIRASA-N. The full InChI is InChI=1S/C14H24N2O/c1-9(11(3)17)7-10(2)12-5-4-6-14(16)13(12)8-15/h4,6,9-10,12-13,16H,5,7-8,15H2,1-3H3/b16-14+.
What are the key properties of 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one?
5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one has a molecular weight of 236.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one is sourced from PubChem (CID 90741095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).