N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine

C15H19Br2NO2 — CID 104843203

IUPACN-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(Br)cc(OC)c(Br)c2c1CC
InChIInChI=1S/C15H19Br2NO2/c1-4-6-18-8-12-9(5-2)13-14(17)11(19-3)7-10(16)15(13)20-12/h7,18H,4-6,8H2,1-3H3
InChIKeyYFNUMMCIOVZQBK-UHFFFAOYSA-N
MW405.13 g/mol
LogP5.03
Rot. Bonds6

About N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine

N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 104843203) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID104843203
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC NameN-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(Br)cc(OC)c(Br)c2c1CC
InChIInChI=1S/C15H19Br2NO2/c1-4-6-18-8-12-9(5-2)13-14(17)11(19-3)7-10(16)15(13)20-12/h7,18H,4-6,8H2,1-3H3
InChIKeyYFNUMMCIOVZQBK-UHFFFAOYSA-N
XLogP5.03
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.13
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377515
(4,7-dibromo-5-methoxy-3-methyl-1-benzofuran-2-yl)methanamine
CID 81047451
(4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine
CID 114377505
N-[[7-methoxy-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114375084
N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 79415488
4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 114359173
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377531
N-[(7-bromo-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81050088
N-[(7-methoxy-5-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114375018
N-[(3,7-diethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843086
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104842849
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 113459863

Frequently Asked Questions

What is the IUPAC name of N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine (CID 104843203) is N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCc1oc2c(Br)cc(OC)c(Br)c2c1CC.
What is the InChIKey of N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is YFNUMMCIOVZQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c1-4-6-18-8-12-9(5-2)13-14(17)11(19-3)7-10(16)15(13)20-12/h7,18H,4-6,8H2,1-3H3.
What are the key properties of N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 405.13 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104843203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).