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

C16H17Br2NOS — CID 104541898

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H17Br2NOS/c1-2-6-19-15(13-3-4-14(18)21-13)12-9-11(17)8-10-5-7-20-16(10)12/h3-4,8-9,15,19H,2,5-7H2,1H3
InChIKeyRYYVEKIWMRLOJV-UHFFFAOYSA-N
MW431.19 g/mol
LogP5.30
Rot. Bonds5

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 104541898) has the molecular formula C16H17Br2NOS and a molecular weight of 431.19 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
PubChem CID104541898
Molecular FormulaC16H17Br2NOS
Molecular Weight431.19 g/mol
Exact Mass428.94
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H17Br2NOS/c1-2-6-19-15(13-3-4-14(18)21-13)12-9-11(17)8-10-5-7-20-16(10)12/h3-4,8-9,15,19H,2,5-7H2,1H3
InChIKeyRYYVEKIWMRLOJV-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.19
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 104545690
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 104541897
N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 114745411
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543596
N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503772
N-[(5-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methyl]ethanamine
CID 114745403
N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495485
N-[(5-bromothiophen-2-yl)-(2,3-dihydro-1H-inden-5-yl)methyl]propan-1-amine
CID 43496753
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-chlorophenyl)methyl]ethanamine
CID 104541804
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-methylthiophen-2-yl)methanamine
CID 104541545
N-[(4-bromophenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 114744925

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine (CID 104541898) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)s1)c1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is RYYVEKIWMRLOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NOS/c1-2-6-19-15(13-3-4-14(18)21-13)12-9-11(17)8-10-5-7-20-16(10)12/h3-4,8-9,15,19H,2,5-7H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 431.19 g/mol, XLogP of 5.30, 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)-(5-bromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104541898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).