1-[4-(aminomethyl)cyclohexyl]hexan-1-one

C13H25NO — CID 116592469

IUPAC1-[4-(aminomethyl)cyclohexyl]hexan-1-one
SMILESCCCCCC(=O)C1CCC(CN)CC1
InChIInChI=1S/C13H25NO/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h11-12H,2-10,14H2,1H3
InChIKeyAGZZKSVKQAKPIU-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.90
Rot. Bonds6

About 1-[4-(aminomethyl)cyclohexyl]hexan-1-one

1-[4-(aminomethyl)cyclohexyl]hexan-1-one (PubChem CID 116592469) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]hexan-1-one
PubChem CID116592469
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-[4-(aminomethyl)cyclohexyl]hexan-1-one
SMILESCCCCCC(=O)C1CCC(CN)CC1
InChIInChI=1S/C13H25NO/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h11-12H,2-10,14H2,1H3
InChIKeyAGZZKSVKQAKPIU-UHFFFAOYSA-N
XLogP2.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
CID 145137565
1-(4-propylcyclohexyl)decan-1-one
CID 65424252
1-(3-ethylcyclopentyl)tridecan-1-one
CID 65406595
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-cyclobutyldodecan-1-one
CID 115811550
1-(4-tert-butylcyclohexyl)hexan-1-one
CID 65402508
1-cyclohexyldecan-1-one
CID 63409715
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-cycloheptylpentan-1-one
CID 65399298
1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one
CID 116592511
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
1-cyclopropyl-4-fluorobutan-1-one
CID 80696866

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]hexan-1-one?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]hexan-1-one (CID 116592469) is 1-[4-(aminomethyl)cyclohexyl]hexan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]hexan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]hexan-1-one is CCCCCC(=O)C1CCC(CN)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]hexan-1-one?
The InChIKey is AGZZKSVKQAKPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h11-12H,2-10,14H2,1H3.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]hexan-1-one?
1-[4-(aminomethyl)cyclohexyl]hexan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]hexan-1-one is sourced from PubChem (CID 116592469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).