2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane

C16H21BrClNO — CID 116638420

IUPAC2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane
SMILESClc1cc2c(c(CN3CCCCCC3CBr)c1)OCC2
InChIInChI=1S/C16H21BrClNO/c17-10-15-4-2-1-3-6-19(15)11-13-9-14(18)8-12-5-7-20-16(12)13/h8-9,15H,1-7,10-11H2
InChIKeyRRYYOVWKMMFZJR-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.41
Rot. Bonds3

About 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane

2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane (PubChem CID 116638420) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane
PubChem CID116638420
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC Name2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane
SMILESClc1cc2c(c(CN3CCCCCC3CBr)c1)OCC2
InChIInChI=1S/C16H21BrClNO/c17-10-15-4-2-1-3-6-19(15)11-13-9-14(18)8-12-5-7-20-16(12)13/h8-9,15H,1-7,10-11H2
InChIKeyRRYYOVWKMMFZJR-UHFFFAOYSA-N
XLogP4.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane 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

1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
CID 116638621
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
CID 116638390
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
CID 47006660
1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249921
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-ol
CID 113403630
(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol
CID 113383744
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114502371
3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911091
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethanamine
CID 113403553
2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 43045996
4-[[1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]morpholine
CID 75520123
5-chloro-7-cyclohexyl-2,3-dihydro-1-benzofuran
CID 141158967

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane?
The IUPAC name of 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane (CID 116638420) is 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane.
What is the SMILES notation for 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane?
The canonical SMILES for 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane is Clc1cc2c(c(CN3CCCCCC3CBr)c1)OCC2.
What is the InChIKey of 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane?
The InChIKey is RRYYOVWKMMFZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/c17-10-15-4-2-1-3-6-19(15)11-13-9-14(18)8-12-5-7-20-16(12)13/h8-9,15H,1-7,10-11H2.
What are the key properties of 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane?
2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane has a molecular weight of 358.71 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane is sourced from PubChem (CID 116638420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).