(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone

C14H17BrClNO — CID 116639241

IUPAC(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCCCCC1CCl
InChIInChI=1S/C14H17BrClNO/c15-13-8-4-3-7-12(13)14(18)17-9-5-1-2-6-11(17)10-16/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyWJTVGLNOLPFRFU-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.07
Rot. Bonds2

About (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone

(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone (PubChem CID 116639241) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
PubChem CID116639241
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCCCCC1CCl
InChIInChI=1S/C14H17BrClNO/c15-13-8-4-3-7-12(13)14(18)17-9-5-1-2-6-11(17)10-16/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyWJTVGLNOLPFRFU-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639253
[2-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107941005
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639082

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone (CID 116639241) is (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone is O=C(c1ccccc1Br)N1CCCCCC1CCl.
What is the InChIKey of (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The InChIKey is WJTVGLNOLPFRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c15-13-8-4-3-7-12(13)14(18)17-9-5-1-2-6-11(17)10-16/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone has a molecular weight of 330.65 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116639241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).