N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine

C16H18BrNOS — CID 105010828

IUPACN-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)COC2)c1cscc1Br
InChIInChI=1S/C16H18BrNOS/c1-2-5-18-16(14-9-20-10-15(14)17)11-3-4-12-7-19-8-13(12)6-11/h3-4,6,9-10,16,18H,2,5,7-8H2,1H3
InChIKeyUUVYAMUZCSSIJW-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.63
Rot. Bonds5

About N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine

N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine (PubChem CID 105010828) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
PubChem CID105010828
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC NameN-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)COC2)c1cscc1Br
InChIInChI=1S/C16H18BrNOS/c1-2-5-18-16(14-9-20-10-15(14)17)11-3-4-12-7-19-8-13(12)6-11/h3-4,6,9-10,16,18H,2,5,7-8H2,1H3
InChIKeyUUVYAMUZCSSIJW-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine with MolForge

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Related Compounds

1-(4-bromothiophen-3-yl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylmethanamine
CID 105010610
N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 106851805
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine
CID 105010416
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 105010525
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[(4-bromothiophen-3-yl)-quinoxalin-6-ylmethyl]propan-1-amine
CID 79590361
N-[1,3-dihydro-2-benzofuran-5-yl(thiophen-2-yl)methyl]propan-1-amine
CID 63020418
N-[1,3-dihydro-2-benzofuran-5-yl-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105006538
N-[cyclohexen-1-yl(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 63733717
N-[1,3-dihydro-2-benzofuran-5-yl(thiophen-3-yl)methyl]ethanamine
CID 63020064
N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
CID 105010546

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine (CID 105010828) is N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine is CCCNC(c1ccc2c(c1)COC2)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine?
The InChIKey is UUVYAMUZCSSIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-2-5-18-16(14-9-20-10-15(14)17)11-3-4-12-7-19-8-13(12)6-11/h3-4,6,9-10,16,18H,2,5,7-8H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine has a molecular weight of 352.30 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 105010828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).