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

C15H20BrNO2 — CID 114376086

IUPACN-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCOCc1c(CNC(C)C)oc2c(Br)cc(C)cc12
InChIInChI=1S/C15H20BrNO2/c1-9(2)17-7-14-12(8-18-4)11-5-10(3)6-13(16)15(11)19-14/h5-6,9,17H,7-8H2,1-4H3
InChIKeyZMESHBGXPQOSKS-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.15
Rot. Bonds5

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

N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine (PubChem CID 114376086) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine
PubChem CID114376086
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCOCc1c(CNC(C)C)oc2c(Br)cc(C)cc12
InChIInChI=1S/C15H20BrNO2/c1-9(2)17-7-14-12(8-18-4)11-5-10(3)6-13(16)15(11)19-14/h5-6,9,17H,7-8H2,1-4H3
InChIKeyZMESHBGXPQOSKS-UHFFFAOYSA-N
XLogP4.15
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.15
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]-2-methylpropan-1-amine
CID 114376782
N-[[3-(methoxymethyl)-4,6,7-trimethyl-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114375733
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
[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methanamine
CID 114376786
N-[[7-methoxy-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]cyclopropanamine
CID 114375003
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81050139
N-[(7-bromo-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81050088
N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376053
N-[[4,6-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114377044
N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376058
N-[(2,6-dimethoxy-4-methylphenyl)methyl]propan-2-amine
CID 145435829

Frequently Asked Questions

What is the IUPAC name of N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine (CID 114376086) is N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine is COCc1c(CNC(C)C)oc2c(Br)cc(C)cc12.
What is the InChIKey of N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine?
The InChIKey is ZMESHBGXPQOSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-9(2)17-7-14-12(8-18-4)11-5-10(3)6-13(16)15(11)19-14/h5-6,9,17H,7-8H2,1-4H3.
What are the key properties of N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine?
N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine has a molecular weight of 326.23 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 114376086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).