[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol

C16H22BrNO2 — CID 116637752

IUPAC[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1CC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C16H22BrNO2/c17-13-5-6-16-12(8-13)9-15(20-16)10-18-7-3-1-2-4-14(18)11-19/h5-6,8,14-15,19H,1-4,7,9-11H2
InChIKeyKVNIKANLQVOTQB-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.99
Rot. Bonds3

About [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol

[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol (PubChem CID 116637752) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol
PubChem CID116637752
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1CC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C16H22BrNO2/c17-13-5-6-16-12(8-13)9-15(20-16)10-18-7-3-1-2-4-14(18)11-19/h5-6,8,14-15,19H,1-4,7,9-11H2
InChIKeyKVNIKANLQVOTQB-UHFFFAOYSA-N
XLogP2.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol (CID 116637752) is [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol is OCC1CCCCCN1CC1Cc2cc(Br)ccc2O1.
What is the InChIKey of [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol?
The InChIKey is KVNIKANLQVOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-13-5-6-16-12(8-13)9-15(20-16)10-18-7-3-1-2-4-14(18)11-19/h5-6,8,14-15,19H,1-4,7,9-11H2.
What are the key properties of [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol?
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol has a molecular weight of 340.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).