1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine

C15H19Br2NO2 — CID 114377515

IUPAC1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
SMILESCNCc1oc2c(Br)cc(OC)c(Br)c2c1CC(C)C
InChIInChI=1S/C15H19Br2NO2/c1-8(2)5-9-12(7-18-3)20-15-10(16)6-11(19-4)14(17)13(9)15/h6,8,18H,5,7H2,1-4H3
InChIKeyPTOIGCNWESJTHE-UHFFFAOYSA-N
MW405.13 g/mol
LogP4.88
Rot. Bonds5

About 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine

1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine (PubChem CID 114377515) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
PubChem CID114377515
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC Name1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
SMILESCNCc1oc2c(Br)cc(OC)c(Br)c2c1CC(C)C
InChIInChI=1S/C15H19Br2NO2/c1-8(2)5-9-12(7-18-3)20-15-10(16)6-11(19-4)14(17)13(9)15/h6,8,18H,5,7H2,1-4H3
InChIKeyPTOIGCNWESJTHE-UHFFFAOYSA-N
XLogP4.88
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843203
4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 114359173
1-[7-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114375073
(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
1-[4-chloro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377486
1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377601
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377542
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377531
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 79415488
1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 79415328

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine (CID 114377515) is 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine is CNCc1oc2c(Br)cc(OC)c(Br)c2c1CC(C)C.
What is the InChIKey of 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine?
The InChIKey is PTOIGCNWESJTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c1-8(2)5-9-12(7-18-3)20-15-10(16)6-11(19-4)14(17)13(9)15/h6,8,18H,5,7H2,1-4H3.
What are the key properties of 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine?
1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine has a molecular weight of 405.13 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine is sourced from PubChem (CID 114377515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).