1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane

C15H21BrClN — CID 107084125

IUPAC1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2cc(Cl)ccc2CBr)CC1
InChIInChI=1S/C15H21BrClN/c1-15(2)6-3-8-18(9-7-15)14-10-13(17)5-4-12(14)11-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyYABHXVVDBYWFSD-UHFFFAOYSA-N
MW330.70 g/mol
LogP5.25
Rot. Bonds2

About 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane

1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane (PubChem CID 107084125) has the molecular formula C15H21BrClN and a molecular weight of 330.70 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
PubChem CID107084125
Molecular FormulaC15H21BrClN
Molecular Weight330.70 g/mol
Exact Mass329.05
IUPAC Name1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2cc(Cl)ccc2CBr)CC1
InChIInChI=1S/C15H21BrClN/c1-15(2)6-3-8-18(9-7-15)14-10-13(17)5-4-12(14)11-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyYABHXVVDBYWFSD-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.70
LogP ≤ 55.25
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-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine
CID 114851889
1-[2-(aminomethyl)-5-chlorophenyl]-4-methylazepan-4-ol
CID 107403783
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900
1-[2-(bromomethyl)-5-chlorophenyl]-3,4-dimethylpiperidine
CID 107085230
1-[2-(bromomethyl)-5-chlorophenyl]-3-methoxypyrrolidine
CID 107085598
1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane
CID 107084123
4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
CID 107083518
1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol
CID 65282858
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
CID 114862009
2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane
CID 114279392
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane?
The IUPAC name of 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane (CID 107084125) is 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane is CC1(C)CCCN(c2cc(Cl)ccc2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane?
The InChIKey is YABHXVVDBYWFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN/c1-15(2)6-3-8-18(9-7-15)14-10-13(17)5-4-12(14)11-16/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane?
1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane has a molecular weight of 330.70 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane is sourced from PubChem (CID 107084125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).