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

C16H21Cl2NO — CID 116638621

IUPAC1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
SMILESClCC1CCCCCN1Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H21Cl2NO/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
InChIKeyGXFNFCGVTNOZMD-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.26
Rot. Bonds3

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

1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane (PubChem CID 116638621) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
PubChem CID116638621
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
SMILESClCC1CCCCCN1Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H21Cl2NO/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
InChIKeyGXFNFCGVTNOZMD-UHFFFAOYSA-N
XLogP4.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane
CID 116638420
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine
CID 113403675
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
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine
CID 106365169
(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol
CID 113383744
2-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine
CID 65318647
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114502371
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]piperidine
CID 63386616
1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 102620248
2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
CID 106869918

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane (CID 116638621) is 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane is ClCC1CCCCCN1Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane?
The InChIKey is GXFNFCGVTNOZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/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 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane?
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane has a molecular weight of 314.26 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane is sourced from PubChem (CID 116638621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).