N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine

C13H15BrClNO2 — CID 114376053

IUPACN-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
SMILESCCNCc1oc2c(Cl)cc(Br)cc2c1COC
InChIInChI=1S/C13H15BrClNO2/c1-3-16-6-12-10(7-17-2)9-4-8(14)5-11(15)13(9)18-12/h4-5,16H,3,6-7H2,1-2H3
InChIKeyPNUDATUZTSVYEN-UHFFFAOYSA-N
MW332.63 g/mol
LogP4.10
Rot. Bonds5

About N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine

N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine (PubChem CID 114376053) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
PubChem CID114376053
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC NameN-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
SMILESCCNCc1oc2c(Cl)cc(Br)cc2c1COC
InChIInChI=1S/C13H15BrClNO2/c1-3-16-6-12-10(7-17-2)9-4-8(14)5-11(15)13(9)18-12/h4-5,16H,3,6-7H2,1-2H3
InChIKeyPNUDATUZTSVYEN-UHFFFAOYSA-N
XLogP4.10
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376801
N-[[7-tert-butyl-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]ethanamine
CID 114375517
N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376058
N-[[7-methoxy-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114375085
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 107662964
N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 107662994
N-[[7-ethoxy-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376491
N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 81049450
N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376782
N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzofuran-2-yl]methyl]ethanamine
CID 114376622
N-[[5-bromo-3-(methoxymethyl)-4,6-dimethyl-1-benzofuran-2-yl]methyl]ethanamine
CID 107727434
N-[(5-chloro-3-ethylbenzo[g][1]benzofuran-2-yl)methyl]ethanamine
CID 104843107

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine (CID 114376053) is N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine is CCNCc1oc2c(Cl)cc(Br)cc2c1COC.
What is the InChIKey of N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The InChIKey is PNUDATUZTSVYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c1-3-16-6-12-10(7-17-2)9-4-8(14)5-11(15)13(9)18-12/h4-5,16H,3,6-7H2,1-2H3.
What are the key properties of N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine?
N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine has a molecular weight of 332.63 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine is sourced from PubChem (CID 114376053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).