1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one

C14H25NO — CID 116604142

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one
SMILESC=CCCCC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C14H25NO/c1-3-4-5-6-13(16)14(11-15)9-7-12(2)8-10-14/h3,12H,1,4-11,15H2,2H3
InChIKeyLXWQYQJQEWCGBV-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.07
Rot. Bonds6

About 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one

1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one (PubChem CID 116604142) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one
PubChem CID116604142
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one
SMILESC=CCCCC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C14H25NO/c1-3-4-5-6-13(16)14(11-15)9-7-12(2)8-10-14/h3,12H,1,4-11,15H2,2H3
InChIKeyLXWQYQJQEWCGBV-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(aminomethyl)-4-methylcyclohexyl]oct-7-en-1-one
CID 107010976
1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one
CID 116604029
[1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 115441875
1-(3-ethylpyrrolidin-3-yl)hex-5-en-1-one
CID 116570351
1-(1-ethylcyclopentyl)oct-7-en-1-one
CID 107011252
1-(1-hydroxycycloheptyl)hex-5-en-1-one
CID 103450126
[1-(aminomethyl)-4-methylcyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 113310414
1-(aminomethyl)-N-(2,2-dimethylpropyl)-4-methylcyclohexane-1-carboxamide
CID 113310485
propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442863
[1-(aminomethyl)-4-methylcyclohexyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669058
1-(aminomethyl)-N-cyclopropyl-N-ethyl-4-methylcyclohexane-1-carboxamide
CID 115441467
7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid
CID 115441839

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one (CID 116604142) is 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one is C=CCCCC(=O)C1(CN)CCC(C)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one?
The InChIKey is LXWQYQJQEWCGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-3-4-5-6-13(16)14(11-15)9-7-12(2)8-10-14/h3,12H,1,4-11,15H2,2H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one?
1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one has a molecular weight of 223.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]hex-5-en-1-one is sourced from PubChem (CID 116604142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).