3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine

C14H18BrNO2 — CID 114535376

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1(N)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H18BrNO2/c1-9-14(16,3-5-17-9)8-11-7-12(15)6-10-2-4-18-13(10)11/h6-7,9H,2-5,8,16H2,1H3
InChIKeyGSOSOTNUXRTVLV-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.43
Rot. Bonds2

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine (PubChem CID 114535376) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine
PubChem CID114535376
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1(N)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H18BrNO2/c1-9-14(16,3-5-17-9)8-11-7-12(15)6-10-2-4-18-13(10)11/h6-7,9H,2-5,8,16H2,1H3
InChIKeyGSOSOTNUXRTVLV-UHFFFAOYSA-N
XLogP2.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-7-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 116540377
3-[(2-bromophenyl)methyl]-2-methyloxolan-3-amine
CID 114535509
1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116598634
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
N-[[3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
CID 114534332
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopropylpropan-1-amine
CID 113403380
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 104702788
[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethyl]hydrazine
CID 105204527
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(oxan-2-yl)ethyl]hydrazine
CID 105332489
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine (CID 114535376) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine is CC1OCCC1(N)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine?
The InChIKey is GSOSOTNUXRTVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-14(16,3-5-17-9)8-11-7-12(15)6-10-2-4-18-13(10)11/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine?
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine has a molecular weight of 312.21 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolan-3-amine is sourced from PubChem (CID 114535376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).