N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine

C16H18BrNOS — CID 114745411

IUPACN-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1cccc2c1OCC2
InChIInChI=1S/C16H18BrNOS/c1-2-7-18-15(14-9-12(17)10-20-14)13-5-3-4-11-6-8-19-16(11)13/h3-5,9-10,15,18H,2,6-8H2,1H3
InChIKeyAESKKDAIYSSFIL-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.53
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine

N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine (PubChem CID 114745411) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
PubChem CID114745411
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC NameN-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1cccc2c1OCC2
InChIInChI=1S/C16H18BrNOS/c1-2-7-18-15(14-9-12(17)10-20-14)13-5-3-4-11-6-8-19-16(11)13/h3-5,9-10,15,18H,2,6-8H2,1H3
InChIKeyAESKKDAIYSSFIL-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine with MolForge

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Related Compounds

[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]hydrazine
CID 105222676
N-[(4-bromophenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 114744925
N-[(5-bromothiophen-3-yl)-(3,4-dihydro-2H-chromen-8-yl)methyl]propan-1-amine
CID 105187326
1-(4-bromothiophen-2-yl)-1-(3,4-dihydro-2H-chromen-8-yl)-N-methylmethanamine
CID 114745408
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 104541897
N-[2,3-dihydro-1-benzofuran-7-yl(pyridin-4-yl)methyl]propan-1-amine
CID 114744963
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 104541898
N-[(4-bromothiophen-2-yl)-quinolin-8-ylmethyl]propan-1-amine
CID 81228406
N-[2,3-dihydro-1-benzofuran-7-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105053509
N-[2,3-dihydro-1-benzofuran-7-yl(1,3-thiazol-5-yl)methyl]ethanamine
CID 114745900
N-[2,3-dihydro-1-benzofuran-7-yl-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 114745818
N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 104545690

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine (CID 114745411) is N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)cs1)c1cccc2c1OCC2.
What is the InChIKey of N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine?
The InChIKey is AESKKDAIYSSFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-2-7-18-15(14-9-12(17)10-20-14)13-5-3-4-11-6-8-19-16(11)13/h3-5,9-10,15,18H,2,6-8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine?
N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine has a molecular weight of 352.30 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine is sourced from PubChem (CID 114745411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).