2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine

C15H21BrN2O — CID 103110012

IUPAC2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
SMILESCCN(C)CC(C)NCc1cc2cccc(Br)c2o1
InChIInChI=1S/C15H21BrN2O/c1-4-18(3)10-11(2)17-9-13-8-12-6-5-7-14(16)15(12)19-13/h5-8,11,17H,4,9-10H2,1-3H3
InChIKeyKUZPMSXYLQAVQE-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.63
Rot. Bonds6

About 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine

2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine (PubChem CID 103110012) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
PubChem CID103110012
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
SMILESCCN(C)CC(C)NCc1cc2cccc(Br)c2o1
InChIInChI=1S/C15H21BrN2O/c1-4-18(3)10-11(2)17-9-13-8-12-6-5-7-14(16)15(12)19-13/h5-8,11,17H,4,9-10H2,1-3H3
InChIKeyKUZPMSXYLQAVQE-UHFFFAOYSA-N
XLogP3.63
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine (CID 103110012) is 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine is CCN(C)CC(C)NCc1cc2cccc(Br)c2o1.
What is the InChIKey of 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The InChIKey is KUZPMSXYLQAVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-4-18(3)10-11(2)17-9-13-8-12-6-5-7-14(16)15(12)19-13/h5-8,11,17H,4,9-10H2,1-3H3.
What are the key properties of 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine has a molecular weight of 325.25 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(7-bromo-1-benzofuran-2-yl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 103110012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).