1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane

C15H22BrN — CID 107084123

IUPAC1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2ccc(CBr)cc2)CC1
InChIInChI=1S/C15H22BrN/c1-15(2)8-3-10-17(11-9-15)14-6-4-13(12-16)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyFUWSZDFBDJERMG-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.60
Rot. Bonds2

About 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane

1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane (PubChem CID 107084123) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane
PubChem CID107084123
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2ccc(CBr)cc2)CC1
InChIInChI=1S/C15H22BrN/c1-15(2)8-3-10-17(11-9-15)14-6-4-13(12-16)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyFUWSZDFBDJERMG-UHFFFAOYSA-N
XLogP4.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane?
The IUPAC name of 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane (CID 107084123) is 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane is CC1(C)CCCN(c2ccc(CBr)cc2)CC1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane?
The InChIKey is FUWSZDFBDJERMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-15(2)8-3-10-17(11-9-15)14-6-4-13(12-16)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane?
1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane has a molecular weight of 296.25 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane is sourced from PubChem (CID 107084123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).