3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline

C16H16N2O4 — CID 871264

IUPAC3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline
SMILESCc1cc(C)cc(NCc2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C16H16N2O4/c1-10-3-11(2)5-13(4-10)17-8-12-6-15-16(22-9-21-15)7-14(12)18(19)20/h3-7,17H,8-9H2,1-2H3
InChIKeyHKFOBKHXPHNEOD-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.55
Rot. Bonds4

About 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline

3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline (PubChem CID 871264) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline
PubChem CID871264
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline
SMILESCc1cc(C)cc(NCc2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C16H16N2O4/c1-10-3-11(2)5-13(4-10)17-8-12-6-15-16(22-9-21-15)7-14(12)18(19)20/h3-7,17H,8-9H2,1-2H3
InChIKeyHKFOBKHXPHNEOD-UHFFFAOYSA-N
XLogP3.55
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline?
The IUPAC name of 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline (CID 871264) is 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline.
What is the SMILES notation for 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline?
The canonical SMILES for 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline is Cc1cc(C)cc(NCc2cc3c(cc2[N+](=O)[O-])OCO3)c1.
What is the InChIKey of 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline?
The InChIKey is HKFOBKHXPHNEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-3-11(2)5-13(4-10)17-8-12-6-15-16(22-9-21-15)7-14(12)18(19)20/h3-7,17H,8-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline?
3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline has a molecular weight of 300.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline is sourced from PubChem (CID 871264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).