1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine

C19H18N2O6 — CID 24534511

IUPAC1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc2c(c(CN(Cc3ccco3)Cc3ccco3)c1)OCOC2
InChIInChI=1S/C19H18N2O6/c22-21(23)16-7-14(19-15(8-16)12-24-13-27-19)9-20(10-17-3-1-5-25-17)11-18-4-2-6-26-18/h1-8H,9-13H2
InChIKeyDUFGNJWSZISJHC-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.85
Rot. Bonds7

About 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine

1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine (PubChem CID 24534511) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
PubChem CID24534511
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc2c(c(CN(Cc3ccco3)Cc3ccco3)c1)OCOC2
InChIInChI=1S/C19H18N2O6/c22-21(23)16-7-14(19-15(8-16)12-24-13-27-19)9-20(10-17-3-1-5-25-17)11-18-4-2-6-26-18/h1-8H,9-13H2
InChIKeyDUFGNJWSZISJHC-UHFFFAOYSA-N
XLogP3.85
TPSA91.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 87014654
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 36676091
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 32537700
3-(furan-2-ylmethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
CID 2489884
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine?
The IUPAC name of 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine (CID 24534511) is 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine.
What is the SMILES notation for 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine?
The canonical SMILES for 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine is O=[N+]([O-])c1cc2c(c(CN(Cc3ccco3)Cc3ccco3)c1)OCOC2.
What is the InChIKey of 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine?
The InChIKey is DUFGNJWSZISJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-21(23)16-7-14(19-15(8-16)12-24-13-27-19)9-20(10-17-3-1-5-25-17)11-18-4-2-6-26-18/h1-8H,9-13H2.
What are the key properties of 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine?
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine has a molecular weight of 370.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine is sourced from PubChem (CID 24534511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).