6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C15H16BrNO3 — CID 62346149

IUPAC6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCCc1ccc(CNc2cc3c(cc2Br)OCCO3)o1
InChIInChI=1S/C15H16BrNO3/c1-2-10-3-4-11(20-10)9-17-13-8-15-14(7-12(13)16)18-5-6-19-15/h3-4,7-8,17H,2,5-6,9H2,1H3
InChIKeyBPTLSDMNYFNRAJ-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.99
Rot. Bonds4

About 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 62346149) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID62346149
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCCc1ccc(CNc2cc3c(cc2Br)OCCO3)o1
InChIInChI=1S/C15H16BrNO3/c1-2-10-3-4-11(20-10)9-17-13-8-15-14(7-12(13)16)18-5-6-19-15/h3-4,7-8,17H,2,5-6,9H2,1H3
InChIKeyBPTLSDMNYFNRAJ-UHFFFAOYSA-N
XLogP3.99
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62085901
6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 79084025
2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 63046068
6-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62121624
3-bromo-5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63431488
4-bromo-2-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 107737691
2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 61391014
6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681752
5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile
CID 82708078
4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline
CID 114259462
6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62749058
2-bromo-N-[(5-ethylfuran-2-yl)methyl]-4,6-difluoroaniline
CID 62345433

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 62346149) is 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is CCc1ccc(CNc2cc3c(cc2Br)OCCO3)o1.
What is the InChIKey of 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is BPTLSDMNYFNRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-2-10-3-4-11(20-10)9-17-13-8-15-14(7-12(13)16)18-5-6-19-15/h3-4,7-8,17H,2,5-6,9H2,1H3.
What are the key properties of 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 338.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 62346149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).