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

C15H15BrN2O — CID 104701992

IUPAC2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
SMILESNc1ccccc1NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H15BrN2O/c16-12-7-10-5-6-19-15(10)11(8-12)9-18-14-4-2-1-3-13(14)17/h1-4,7-8,18H,5-6,9,17H2
InChIKeyTZZXPZBTFVUHGH-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.58
Rot. Bonds3

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

2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine (PubChem CID 104701992) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
PubChem CID104701992
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
SMILESNc1ccccc1NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H15BrN2O/c16-12-7-10-5-6-19-15(10)11(8-12)9-18-14-4-2-1-3-13(14)17/h1-4,7-8,18H,5-6,9,17H2
InChIKeyTZZXPZBTFVUHGH-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-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 104702034
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-6-chlorobenzonitrile
CID 104702657
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
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
CID 104726673
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 104702039
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
CID 102823323
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one
CID 137266058
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide
CID 104701971

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine (CID 104701992) is 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine is Nc1ccccc1NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine?
The InChIKey is TZZXPZBTFVUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c16-12-7-10-5-6-19-15(10)11(8-12)9-18-14-4-2-1-3-13(14)17/h1-4,7-8,18H,5-6,9,17H2.
What are the key properties of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine?
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-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 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 104701992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).