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

C16H18BrNO2 — CID 106851805

IUPACN-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)COC2)c1ccoc1Br
InChIInChI=1S/C16H18BrNO2/c1-2-6-18-15(14-5-7-20-16(14)17)11-3-4-12-9-19-10-13(12)8-11/h3-5,7-8,15,18H,2,6,9-10H2,1H3
InChIKeyKRTOIYHGQZTOME-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.16
Rot. Bonds5

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

N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine (PubChem CID 106851805) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
PubChem CID106851805
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC NameN-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)COC2)c1ccoc1Br
InChIInChI=1S/C16H18BrNO2/c1-2-6-18-15(14-5-7-20-16(14)17)11-3-4-12-9-19-10-13(12)8-11/h3-5,7-8,15,18H,2,6,9-10H2,1H3
InChIKeyKRTOIYHGQZTOME-UHFFFAOYSA-N
XLogP4.16
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromofuran-3-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 106851661
N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 105010828
N-[(2-bromofuran-3-yl)-(3,4-diethylphenyl)methyl]propan-1-amine
CID 106851925
N-[(2-bromofuran-3-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130022
N-[(2-bromofuran-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 106851671
N-[1,3-dihydro-2-benzofuran-5-yl-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105006538
N-[(2-bromofuran-3-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
CID 106858080
N-[(2-bromofuran-3-yl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 106858239
N-[1,3-dihydro-2-benzofuran-5-yl(thiophen-2-yl)methyl]propan-1-amine
CID 63020418
N-[(2-bromofuran-3-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 106857785
1-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63021290
N-[cyclohexen-1-yl(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 63733717

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine (CID 106851805) is N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine is CCCNC(c1ccc2c(c1)COC2)c1ccoc1Br.
What is the InChIKey of N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine?
The InChIKey is KRTOIYHGQZTOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-2-6-18-15(14-5-7-20-16(14)17)11-3-4-12-9-19-10-13(12)8-11/h3-5,7-8,15,18H,2,6,9-10H2,1H3.
What are the key properties of N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine?
N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine has a molecular weight of 336.23 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 106851805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).