1-(cyclohexylmethyl)azepane

C13H25N — CID 21105

IUPAC1-(cyclohexylmethyl)azepane
SMILESC1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C13H25N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h13H,1-12H2
InChIKeyJOKJXCSPVBPWKT-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.44
Rot. Bonds2

About 1-(cyclohexylmethyl)azepane

1-(cyclohexylmethyl)azepane (PubChem CID 21105) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)azepane.

Molecular Properties

Compound Name1-(cyclohexylmethyl)azepane
PubChem CID21105
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name1-(cyclohexylmethyl)azepane
SMILESC1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C13H25N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h13H,1-12H2
InChIKeyJOKJXCSPVBPWKT-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-Dimethylcyclohexanemethanamine
CID 123363
N-(Cyclohexylmethyl)-N-ethylethanamine
CID 11457913
3-Azabicyclo[3.2.2]nonane, N-methyl-
CID 14522
1H-Azepine, hexahydro-1-(cyclohexylmethyl)-, hydrochloride
CID 21104
Cyclohexylmethyl(trimethyl)azanium
CID 414110
3-Ethyl-3-methyl-3-azabicyclo[3.2.2]nonan-3-ium iodide
CID 24189637
(4R,5R)-1,4,5-trimethylazepane
CID 135037372
1-(Cyclohexylmethyl)-1-azoniabicyclo[3.2.2]nonane
CID 46828
3-(3-Methylbutyl)-3-azabicyclo[3.2.2]nonane
CID 57942
1-(Cyclopentylmethyl)azepane
CID 82075104
10-Methyl-6-azoniaspiro[5.6]dodecane
CID 410374
N,N-Diethylcyclohexaneethanamine
CID 458425

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)azepane?
The IUPAC name of 1-(cyclohexylmethyl)azepane (CID 21105) is 1-(cyclohexylmethyl)azepane.
What is the SMILES notation for 1-(cyclohexylmethyl)azepane?
The canonical SMILES for 1-(cyclohexylmethyl)azepane is C1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 1-(cyclohexylmethyl)azepane?
The InChIKey is JOKJXCSPVBPWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h13H,1-12H2.
What are the key properties of 1-(cyclohexylmethyl)azepane?
1-(cyclohexylmethyl)azepane has a molecular weight of 195.35 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)azepane is sourced from PubChem (CID 21105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).