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

C15H15BrN2O — CID 104702026

IUPAC3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
SMILESNc1cccc(NCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C15H15BrN2O/c16-12-6-10-4-5-19-15(10)11(7-12)9-18-14-3-1-2-13(17)8-14/h1-3,6-8,18H,4-5,9,17H2
InChIKeyFGKURFIDGATVGS-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.58
Rot. Bonds3

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

3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine (PubChem CID 104702026) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
PubChem CID104702026
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
SMILESNc1cccc(NCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C15H15BrN2O/c16-12-6-10-4-5-19-15(10)11(7-12)9-18-14-3-1-2-13(17)8-14/h1-3,6-8,18H,4-5,9,17H2
InChIKeyFGKURFIDGATVGS-UHFFFAOYSA-N
XLogP3.58
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.58
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

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
CID 102823323
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]pyrimidine-2,5-diamine
CID 104702051
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine
CID 106890755
2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
CID 107276684
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-6-chlorobenzonitrile
CID 104702657
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
CID 104703042
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133473871
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]-2,5-dichloro-4-methylaniline
CID 104726673
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-ethoxypyridin-2-amine
CID 104703116

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine (CID 104702026) is 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine is Nc1cccc(NCc2cc(Br)cc3c2OCC3)c1.
What is the InChIKey of 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine?
The InChIKey is FGKURFIDGATVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c16-12-6-10-4-5-19-15(10)11(7-12)9-18-14-3-1-2-13(17)8-14/h1-3,6-8,18H,4-5,9,17H2.
What are the key properties of 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine?
3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine has a molecular weight of 319.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 104702026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).