1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

C16H18BrNO3 — CID 106851825

IUPAC1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCNC(c1ccc2c(c1)OCC(C)CO2)c1ccoc1Br
InChIInChI=1S/C16H18BrNO3/c1-10-8-20-13-4-3-11(7-14(13)21-9-10)15(18-2)12-5-6-19-16(12)17/h3-7,10,15,18H,8-9H2,1-2H3
InChIKeyGWTQLBUEPSBMSF-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.76
Rot. Bonds3

About 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (PubChem CID 106851825) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.

Molecular Properties

Compound Name1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
PubChem CID106851825
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCNC(c1ccc2c(c1)OCC(C)CO2)c1ccoc1Br
InChIInChI=1S/C16H18BrNO3/c1-10-8-20-13-4-3-11(7-14(13)21-9-10)15(18-2)12-5-6-19-16(12)17/h3-7,10,15,18H,8-9H2,1-2H3
InChIKeyGWTQLBUEPSBMSF-UHFFFAOYSA-N
XLogP3.76
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromofuran-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107291665
1-(2-bromofuran-3-yl)-N-methyl-1-(4-phenylphenyl)methanamine
CID 106851546
1-(2-bromofuran-3-yl)-1-(3-chlorophenyl)-N-methylmethanamine
CID 106857070
1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43486904
1-(2-bromofuran-3-yl)-1-(furan-3-yl)-N-methylmethanamine
CID 106857587
N-[(2-bromofuran-3-yl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 106851654
1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43629800
1-(5-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483271
1-(4-bromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 105010417
N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine
CID 81329816
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
7-[(2-bromofuran-3-yl)-(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 106851590

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The IUPAC name of 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (CID 106851825) is 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.
What is the SMILES notation for 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The canonical SMILES for 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is CNC(c1ccc2c(c1)OCC(C)CO2)c1ccoc1Br.
What is the InChIKey of 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The InChIKey is GWTQLBUEPSBMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10-8-20-13-4-3-11(7-14(13)21-9-10)15(18-2)12-5-6-19-16(12)17/h3-7,10,15,18H,8-9H2,1-2H3.
What are the key properties of 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine has a molecular weight of 352.23 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromofuran-3-yl)-N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is sourced from PubChem (CID 106851825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).