1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine

C15H13BrCl2N2O — CID 106890755

IUPAC1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine
SMILESNc1cc(Cl)c(NCc2cc(Br)cc3c2OCC3)c(Cl)c1
InChIInChI=1S/C15H13BrCl2N2O/c16-10-3-8-1-2-21-15(8)9(4-10)7-20-14-12(17)5-11(19)6-13(14)18/h3-6,20H,1-2,7,19H2
InChIKeyKLUXUHGQNLNKQG-UHFFFAOYSA-N
MW388.09 g/mol
LogP4.89
Rot. Bonds3

About 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine

1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine (PubChem CID 106890755) has the molecular formula C15H13BrCl2N2O and a molecular weight of 388.09 g/mol. Its IUPAC name is 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine
PubChem CID106890755
Molecular FormulaC15H13BrCl2N2O
Molecular Weight388.09 g/mol
Exact Mass385.96
IUPAC Name1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine
SMILESNc1cc(Cl)c(NCc2cc(Br)cc3c2OCC3)c(Cl)c1
InChIInChI=1S/C15H13BrCl2N2O/c16-10-3-8-1-2-21-15(8)9(4-10)7-20-14-12(17)5-11(19)6-13(14)18/h3-6,20H,1-2,7,19H2
InChIKeyKLUXUHGQNLNKQG-UHFFFAOYSA-N
XLogP4.89
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.09
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
CID 104726673
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 104702034
3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
CID 104701992
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 104703597
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-6-chlorobenzonitrile
CID 104702657
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohexan-1-amine
CID 104702080
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-chloro-3-fluoropyridin-2-amine
CID 104703166
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4-chlorothiophen-2-yl)methyl]methanamine
CID 104702251
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 104702039

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine?
The IUPAC name of 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine (CID 106890755) is 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine?
The canonical SMILES for 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine is Nc1cc(Cl)c(NCc2cc(Br)cc3c2OCC3)c(Cl)c1.
What is the InChIKey of 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine?
The InChIKey is KLUXUHGQNLNKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2O/c16-10-3-8-1-2-21-15(8)9(4-10)7-20-14-12(17)5-11(19)6-13(14)18/h3-6,20H,1-2,7,19H2.
What are the key properties of 1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine?
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine has a molecular weight of 388.09 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 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-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine is sourced from PubChem (CID 106890755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).