N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine

C15H20BrNOS — CID 104754801

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine
SMILESBrc1cc2c(c(CNCC3CCSCC3)c1)OCC2
InChIInChI=1S/C15H20BrNOS/c16-14-7-12-1-4-18-15(12)13(8-14)10-17-9-11-2-5-19-6-3-11/h7-8,11,17H,1-6,9-10H2
InChIKeyHMZCJWJNABXRQS-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.62
Rot. Bonds4

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine (PubChem CID 104754801) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine
PubChem CID104754801
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine
SMILESBrc1cc2c(c(CNCC3CCSCC3)c1)OCC2
InChIInChI=1S/C15H20BrNOS/c16-14-7-12-1-4-18-15(12)13(8-14)10-17-9-11-2-5-19-6-3-11/h7-8,11,17H,1-6,9-10H2
InChIKeyHMZCJWJNABXRQS-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.62
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]-1-cycloheptylmethanamine
CID 104702152
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290
4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962107
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-methyloxolan-2-yl)methanamine
CID 104702213
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010417
N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine
CID 164912990
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102837382
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide
CID 104702947

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine (CID 104754801) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine is Brc1cc2c(c(CNCC3CCSCC3)c1)OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine?
The InChIKey is HMZCJWJNABXRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c16-14-7-12-1-4-18-15(12)13(8-14)10-17-9-11-2-5-19-6-3-11/h7-8,11,17H,1-6,9-10H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine has a molecular weight of 342.30 g/mol, XLogP of 3.62, 4 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]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 104754801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).