1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane

C16H30BrN — CID 104691341

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane
SMILESCCC1CCCCCN1CC1(CBr)CCCCC1
InChIInChI=1S/C16H30BrN/c1-2-15-9-5-3-8-12-18(15)14-16(13-17)10-6-4-7-11-16/h15H,2-14H2,1H3
InChIKeyABGWVEKMIFRTOY-UHFFFAOYSA-N
MW316.33 g/mol
LogP4.99
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane

1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane (PubChem CID 104691341) has the molecular formula C16H30BrN and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane
PubChem CID104691341
Molecular FormulaC16H30BrN
Molecular Weight316.33 g/mol
Exact Mass315.16
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane
SMILESCCC1CCCCCN1CC1(CBr)CCCCC1
InChIInChI=1S/C16H30BrN/c1-2-15-9-5-3-8-12-18(15)14-16(13-17)10-6-4-7-11-16/h15H,2-14H2,1H3
InChIKeyABGWVEKMIFRTOY-UHFFFAOYSA-N
XLogP4.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(bromomethyl)cyclobutyl]methyl]-2-propylpiperidine
CID 83062041
2-[1-[[1-(bromomethyl)cyclobutyl]methyl]piperidin-2-yl]ethanol
CID 65009301
1-[(2-ethylazepan-1-yl)methyl]cyclobutan-1-amine
CID 104690395
[1-[[1-(bromomethyl)cyclobutyl]methyl]pyrrolidin-2-yl]methanol
CID 65009034
(4aR,8aR)-1-[[1-(bromomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727759
4-[[1-(bromomethyl)cyclobutyl]methyl]-3-ethylmorpholine
CID 65009677
[1-[2-(2-ethylpiperidin-1-yl)ethyl]cyclohexyl]methanamine
CID 113440222
1-[3-[(2-ethylazepan-1-yl)methyl]oxan-3-yl]-N-methylmethanamine
CID 104691941
[3-[(2-ethylpiperidin-1-yl)methyl]oxetan-3-yl]methanol
CID 111976477
2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride
CID 120900766
1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65319651
1-[(2-ethylpiperidin-1-yl)methyl]cyclopentane-1-carbothioamide
CID 82120203

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane (CID 104691341) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane is CCC1CCCCCN1CC1(CBr)CCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane?
The InChIKey is ABGWVEKMIFRTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrN/c1-2-15-9-5-3-8-12-18(15)14-16(13-17)10-6-4-7-11-16/h15H,2-14H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane?
1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane has a molecular weight of 316.33 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane is sourced from PubChem (CID 104691341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).