1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane

C16H24BrN — CID 114054731

IUPAC1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane
SMILESCCC1CCCCCN1c1ccc(C)cc1CBr
InChIInChI=1S/C16H24BrN/c1-3-15-7-5-4-6-10-18(15)16-9-8-13(2)11-14(16)12-17/h8-9,11,15H,3-7,10,12H2,1-2H3
InChIKeyYKRHDGBYNBLYEQ-UHFFFAOYSA-N
MW310.28 g/mol
LogP5.05
Rot. Bonds3

About 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane

1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane (PubChem CID 114054731) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane
PubChem CID114054731
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane
SMILESCCC1CCCCCN1c1ccc(C)cc1CBr
InChIInChI=1S/C16H24BrN/c1-3-15-7-5-4-6-10-18(15)16-9-8-13(2)11-14(16)12-17/h8-9,11,15H,3-7,10,12H2,1-2H3
InChIKeyYKRHDGBYNBLYEQ-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.28
LogP ≤ 55.05
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

[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688915
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
4-[2-(bromomethyl)-4-methylphenyl]-5-ethyl-2-methylmorpholine
CID 114054613
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268
[2-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688934
[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]methanamine
CID 43313937
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2-ethylpiperidine
CID 107079906
4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
CID 104690142
N-[[2-(2-ethylazepan-1-yl)phenyl]methyl]propan-2-amine
CID 104690764
N-[[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 43313933
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
CID 104689833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane?
The IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane (CID 114054731) is 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane.
What is the SMILES notation for 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane?
The canonical SMILES for 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane is CCC1CCCCCN1c1ccc(C)cc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane?
The InChIKey is YKRHDGBYNBLYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN/c1-3-15-7-5-4-6-10-18(15)16-9-8-13(2)11-14(16)12-17/h8-9,11,15H,3-7,10,12H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane?
1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane has a molecular weight of 310.28 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane is sourced from PubChem (CID 114054731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).