3-(aminomethyl)-N-methyl-4-nitroaniline

C8H11N3O2 — CID 82503839

IUPAC3-(aminomethyl)-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(CN)c1
InChIInChI=1S/C8H11N3O2/c1-10-7-2-3-8(11(12)13)6(4-7)5-9/h2-4,10H,5,9H2,1H3
InChIKeyCRNOIQKJHKSWEJ-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.10
Rot. Bonds3

About 3-(aminomethyl)-N-methyl-4-nitroaniline

3-(aminomethyl)-N-methyl-4-nitroaniline (PubChem CID 82503839) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-4-nitroaniline
PubChem CID82503839
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name3-(aminomethyl)-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(CN)c1
InChIInChI=1S/C8H11N3O2/c1-10-7-2-3-8(11(12)13)6(4-7)5-9/h2-4,10H,5,9H2,1H3
InChIKeyCRNOIQKJHKSWEJ-UHFFFAOYSA-N
XLogP1.10
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-N-methyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-4-nitroaniline?
The IUPAC name of 3-(aminomethyl)-N-methyl-4-nitroaniline (CID 82503839) is 3-(aminomethyl)-N-methyl-4-nitroaniline.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-4-nitroaniline?
The canonical SMILES for 3-(aminomethyl)-N-methyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-methyl-4-nitroaniline?
The InChIKey is CRNOIQKJHKSWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-10-7-2-3-8(11(12)13)6(4-7)5-9/h2-4,10H,5,9H2,1H3.
What are the key properties of 3-(aminomethyl)-N-methyl-4-nitroaniline?
3-(aminomethyl)-N-methyl-4-nitroaniline has a molecular weight of 181.19 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-4-nitroaniline is sourced from PubChem (CID 82503839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).