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

C13H18BrNOS — CID 113449648

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H18BrNOS/c1-9(17-2)7-15-8-11-6-12(14)5-10-3-4-16-13(10)11/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyZQACGEXIZITXND-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.23
Rot. Bonds5

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 113449648) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
PubChem CID113449648
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H18BrNOS/c1-9(17-2)7-15-8-11-6-12(14)5-10-3-4-16-13(10)11/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyZQACGEXIZITXND-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
CID 104702398
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 104755557
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 104702388
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462
methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate
CID 103491894
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine
CID 113484937
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 104702272
ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate
CID 103265091
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529509
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine (CID 113449648) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine is CSC(C)CNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is ZQACGEXIZITXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9(17-2)7-15-8-11-6-12(14)5-10-3-4-16-13(10)11/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 316.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 113449648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).