1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine

C17H18N2O6 — CID 871513

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O6/c1-22-15-6-12(13(19(20)21)7-16(15)23-2)9-18-8-11-3-4-14-17(5-11)25-10-24-14/h3-7,18H,8-10H2,1-2H3
InChIKeyHFFIKFDYYWGLOP-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.63
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine (PubChem CID 871513) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine
PubChem CID871513
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O6/c1-22-15-6-12(13(19(20)21)7-16(15)23-2)9-18-8-11-3-4-14-17(5-11)25-10-24-14/h3-7,18H,8-10H2,1-2H3
InChIKeyHFFIKFDYYWGLOP-UHFFFAOYSA-N
XLogP2.63
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine (CID 871513) is 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine is COc1cc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine?
The InChIKey is HFFIKFDYYWGLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-22-15-6-12(13(19(20)21)7-16(15)23-2)9-18-8-11-3-4-14-17(5-11)25-10-24-14/h3-7,18H,8-10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine has a molecular weight of 346.34 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 871513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).