1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine

C15H23BrN2O — CID 66394154

About 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 66394154) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
• PubChem CID: 66394154
• Molecular Formula: C15H23BrN2O
• Molecular Weight: 327.27 g/mol
• Exact Mass: 326.10
• IUPAC Name: 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
• SMILES: CN(C)C(C)(C)CNCC1Cc2cc(Br)ccc2O1
• InChI: InChI=1S/C15H23BrN2O/c1-15(2,18(3)4)10-17-9-13-8-11-7-12(16)5-6-14(11)19-13/h5-7,13,17H,8-10H2,1-4H3
• InChIKey: ZKCAEPIGTLPFJZ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.27
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?

The IUPAC name of 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 66394154) is 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine.

What is the SMILES notation for 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?

The canonical SMILES for 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine is CN(C)C(C)(C)CNCC1Cc2cc(Br)ccc2O1.

What is the InChIKey of 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?

The InChIKey is ZKCAEPIGTLPFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-15(2,18(3)4)10-17-9-13-8-11-7-12(16)5-6-14(11)19-13/h5-7,13,17H,8-10H2,1-4H3.

What are the key properties of 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?

1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 327.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 66394154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).