1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane

C17H32BrN — CID 65006739

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane
SMILESCCCC1CCCN(CC2(CBr)CCCCC2)CC1
InChIInChI=1S/C17H32BrN/c1-2-7-16-8-6-12-19(13-9-16)15-17(14-18)10-4-3-5-11-17/h16H,2-15H2,1H3
InChIKeyBOJLUJFCKUTXJO-UHFFFAOYSA-N
MW330.35 g/mol
LogP5.23
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane

1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane (PubChem CID 65006739) has the molecular formula C17H32BrN and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane
PubChem CID65006739
Molecular FormulaC17H32BrN
Molecular Weight330.35 g/mol
Exact Mass329.17
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane
SMILESCCCC1CCCN(CC2(CBr)CCCCC2)CC1
InChIInChI=1S/C17H32BrN/c1-2-7-16-8-6-12-19(13-9-16)15-17(14-18)10-4-3-5-11-17/h16H,2-15H2,1H3
InChIKeyBOJLUJFCKUTXJO-UHFFFAOYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.35
LogP ≤ 55.23
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)cyclopropyl]methyl]-4-propylpiperidine
CID 65013559
1-[[1-(bromomethyl)cycloheptyl]methyl]-3-ethylpiperidine
CID 65010517
[1-[(4-propylpiperidin-1-yl)methyl]cyclopentyl]methanol
CID 55055613
N-[[1-[(4-propylpiperidin-1-yl)methyl]cyclopentyl]methyl]propan-2-amine
CID 63494206
1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-(methoxymethyl)piperidine
CID 106588374
1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 65010468
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxypiperidine
CID 65002170
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methylsulfanylpiperidine
CID 114237774
[1-[(3-propylpyrrolidin-1-yl)methyl]cyclohexyl]methanamine
CID 113417909
1-[[1-(bromomethyl)cyclopentyl]methyl]piperidin-4-ol
CID 65001565
1-(cyclohexylmethyl)-4-propylazepane
CID 70936958

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane (CID 65006739) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane is CCCC1CCCN(CC2(CBr)CCCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane?
The InChIKey is BOJLUJFCKUTXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BrN/c1-2-7-16-8-6-12-19(13-9-16)15-17(14-18)10-4-3-5-11-17/h16H,2-15H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane?
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane has a molecular weight of 330.35 g/mol, XLogP of 5.23, 5 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]-4-propylazepane is sourced from PubChem (CID 65006739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).