1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine

C17H17BrN2O — CID 82745916

IUPAC1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(Br)c(NC(CN)c2coc3ccccc23)c1
InChIInChI=1S/C17H17BrN2O/c1-11-6-7-14(18)15(8-11)20-16(9-19)13-10-21-17-5-3-2-4-12(13)17/h2-8,10,16,20H,9,19H2,1H3
InChIKeyITBKYDDCJUQUQR-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.62
Rot. Bonds4

About 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine

1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine (PubChem CID 82745916) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine
PubChem CID82745916
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(Br)c(NC(CN)c2coc3ccccc23)c1
InChIInChI=1S/C17H17BrN2O/c1-11-6-7-14(18)15(8-11)20-16(9-19)13-10-21-17-5-3-2-4-12(13)17/h2-8,10,16,20H,9,19H2,1H3
InChIKeyITBKYDDCJUQUQR-UHFFFAOYSA-N
XLogP4.62
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine (CID 82745916) is 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine is Cc1ccc(Br)c(NC(CN)c2coc3ccccc23)c1.
What is the InChIKey of 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine?
The InChIKey is ITBKYDDCJUQUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11-6-7-14(18)15(8-11)20-16(9-19)13-10-21-17-5-3-2-4-12(13)17/h2-8,10,16,20H,9,19H2,1H3.
What are the key properties of 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine?
1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine has a molecular weight of 345.24 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-yl)-N-(2-bromo-5-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 82745916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).