1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine

C16H16N2O5 — CID 751127

IUPAC1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine
SMILESCOc1ccc(CNCc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C16H16N2O5/c1-21-13-4-2-11(3-5-13)8-17-9-12-6-15-16(23-10-22-15)7-14(12)18(19)20/h2-7,17H,8-10H2,1H3
InChIKeyJWVHJNPNQVWKBX-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.62
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine

1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine (PubChem CID 751127) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine
PubChem CID751127
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine
SMILESCOc1ccc(CNCc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C16H16N2O5/c1-21-13-4-2-11(3-5-13)8-17-9-12-6-15-16(23-10-22-15)7-14(12)18(19)20/h2-7,17H,8-10H2,1H3
InChIKeyJWVHJNPNQVWKBX-UHFFFAOYSA-N
XLogP2.62
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine (CID 751127) is 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine is COc1ccc(CNCc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine?
The InChIKey is JWVHJNPNQVWKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-21-13-4-2-11(3-5-13)8-17-9-12-6-15-16(23-10-22-15)7-14(12)18(19)20/h2-7,17H,8-10H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine?
1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine has a molecular weight of 316.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine is sourced from PubChem (CID 751127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).