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

C17H26BrN — CID 114054707

IUPAC1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane
SMILESCCCC1CCCN(c2ccc(C)cc2CBr)CC1
InChIInChI=1S/C17H26BrN/c1-3-5-15-6-4-10-19(11-9-15)17-8-7-14(2)12-16(17)13-18/h7-8,12,15H,3-6,9-11,13H2,1-2H3
InChIKeyXOTQNZURJXXYJC-UHFFFAOYSA-N
MW324.31 g/mol
LogP5.30
Rot. Bonds4

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

1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane (PubChem CID 114054707) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane
PubChem CID114054707
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC Name1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane
SMILESCCCC1CCCN(c2ccc(C)cc2CBr)CC1
InChIInChI=1S/C17H26BrN/c1-3-5-15-6-4-10-19(11-9-15)17-8-7-14(2)12-16(17)13-18/h7-8,12,15H,3-6,9-11,13H2,1-2H3
InChIKeyXOTQNZURJXXYJC-UHFFFAOYSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.31
LogP ≤ 55.30
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

[5-methyl-2-(4-propylpiperidin-1-yl)phenyl]methanamine
CID 107926173
(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine
CID 78992773
(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol
CID 78992812
N'-hydroxy-5-methyl-2-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 107929898
3-bromo-4-(4-propylazepan-1-yl)benzaldehyde
CID 114062220
4-methyl-2-(4-propylpiperidin-1-yl)benzoic acid
CID 62700990
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane
CID 107083971
3-chloro-4-(4-propylazepan-1-yl)benzaldehyde
CID 81144847
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
1-(2-ethyl-4-methylphenyl)piperidine
CID 90278771
5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
CID 66111343
1-(3-bromo-5-methyl-2-pyridinyl)-4-propylazepane
CID 105367961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane?
The IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane (CID 114054707) is 1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane.
What is the SMILES notation for 1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane?
The canonical SMILES for 1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane is CCCC1CCCN(c2ccc(C)cc2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane?
The InChIKey is XOTQNZURJXXYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-3-5-15-6-4-10-19(11-9-15)17-8-7-14(2)12-16(17)13-18/h7-8,12,15H,3-6,9-11,13H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane?
1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane has a molecular weight of 324.31 g/mol, XLogP of 5.30, 4 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]-4-propylazepane is sourced from PubChem (CID 114054707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).