2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane

C14H19Br2N — CID 116638469

IUPAC2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
SMILESBrCC1CCCCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C14H19Br2N/c15-10-14-4-2-1-3-9-17(14)11-12-5-7-13(16)8-6-12/h5-8,14H,1-4,9-11H2
InChIKeyKYEOZMHQQCPMPV-UHFFFAOYSA-N
MW361.12 g/mol
LogP4.59
Rot. Bonds3

About 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane

2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane (PubChem CID 116638469) has the molecular formula C14H19Br2N and a molecular weight of 361.12 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
PubChem CID116638469
Molecular FormulaC14H19Br2N
Molecular Weight361.12 g/mol
Exact Mass358.99
IUPAC Name2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
SMILESBrCC1CCCCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C14H19Br2N/c15-10-14-4-2-1-3-9-17(14)11-12-5-7-13(16)8-6-12/h5-8,14H,1-4,9-11H2
InChIKeyKYEOZMHQQCPMPV-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane?
The IUPAC name of 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane (CID 116638469) is 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane.
What is the SMILES notation for 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane?
The canonical SMILES for 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane is BrCC1CCCCCN1Cc1ccc(Br)cc1.
What is the InChIKey of 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane?
The InChIKey is KYEOZMHQQCPMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N/c15-10-14-4-2-1-3-9-17(14)11-12-5-7-13(16)8-6-12/h5-8,14H,1-4,9-11H2.
What are the key properties of 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane?
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane has a molecular weight of 361.12 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane is sourced from PubChem (CID 116638469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).