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

C17H17BrN2O — CID 107582891

IUPAC1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine
SMILESCc1cc(Br)cc(NC(CN)c2cc3ccccc3o2)c1
InChIInChI=1S/C17H17BrN2O/c1-11-6-13(18)9-14(7-11)20-15(10-19)17-8-12-4-2-3-5-16(12)21-17/h2-9,15,20H,10,19H2,1H3
InChIKeyMQNBIFDQTIRODD-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.62
Rot. Bonds4

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

1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine (PubChem CID 107582891) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine
PubChem CID107582891
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine
SMILESCc1cc(Br)cc(NC(CN)c2cc3ccccc3o2)c1
InChIInChI=1S/C17H17BrN2O/c1-11-6-13(18)9-14(7-11)20-15(10-19)17-8-12-4-2-3-5-16(12)21-17/h2-9,15,20H,10,19H2,1H3
InChIKeyMQNBIFDQTIRODD-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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Related Compounds

N-(3-bromo-5-methylphenyl)-1-(4-methylphenyl)ethane-1,2-diamine
CID 107582847
N-(3-bromo-5-methylphenyl)-1-(4-bromophenyl)ethane-1,2-diamine
CID 107582913
1-(1-benzofuran-2-yl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 65383510
N-(3-bromo-5-methylphenyl)-1-(5-methylthiophen-2-yl)ethane-1,2-diamine
CID 107582817
N-[1-(1-benzofuran-2-yl)ethyl]-2-(3,5-dimethylanilino)propanamide
CID 112811052
N-(3,5-dimethylphenyl)-1-(4-methylphenyl)ethane-1,2-diamine
CID 82131994
(2R)-2-(1-benzofuran-2-yl)-2-methoxyethanamine
CID 94846259
1-benzofuran-2-yl-(5-methyl-1-benzofuran-2-yl)methanamine
CID 63326539
1-(1-benzofuran-2-yl)-2-(5-bromo-3-pyridinyl)-N-methylethanamine
CID 104802037
3-bromo-5-methyl-N-(1-naphthalen-1-ylethyl)aniline
CID 107582351
1-benzofuran-2-yl-(4-bromo-2,6-difluorophenyl)methanamine
CID 105044197
1-(1-benzofuran-2-yl)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 61064901

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine (CID 107582891) is 1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine is Cc1cc(Br)cc(NC(CN)c2cc3ccccc3o2)c1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine?
The InChIKey is MQNBIFDQTIRODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11-6-13(18)9-14(7-11)20-15(10-19)17-8-12-4-2-3-5-16(12)21-17/h2-9,15,20H,10,19H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine?
1-(1-benzofuran-2-yl)-N-(3-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-2-yl)-N-(3-bromo-5-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 107582891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).