3-methyl-N,N-bis(methylamino)-4-nitroaniline

C9H14N4O2 — CID 67941499

IUPAC3-methyl-N,N-bis(methylamino)-4-nitroaniline
SMILESCNN(NC)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H14N4O2/c1-7-6-8(12(10-2)11-3)4-5-9(7)13(14)15/h4-6,10-11H,1-3H3
InChIKeySEHIIWYGSXZLQX-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.98
Rot. Bonds4

About 3-methyl-N,N-bis(methylamino)-4-nitroaniline

3-methyl-N,N-bis(methylamino)-4-nitroaniline (PubChem CID 67941499) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-methyl-N,N-bis(methylamino)-4-nitroaniline.

Molecular Properties

Compound Name3-methyl-N,N-bis(methylamino)-4-nitroaniline
PubChem CID67941499
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name3-methyl-N,N-bis(methylamino)-4-nitroaniline
SMILESCNN(NC)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H14N4O2/c1-7-6-8(12(10-2)11-3)4-5-9(7)13(14)15/h4-6,10-11H,1-3H3
InChIKeySEHIIWYGSXZLQX-UHFFFAOYSA-N
XLogP0.98
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
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-methyl-N,N-bis(methylamino)-4-nitroaniline?
The IUPAC name of 3-methyl-N,N-bis(methylamino)-4-nitroaniline (CID 67941499) is 3-methyl-N,N-bis(methylamino)-4-nitroaniline.
What is the SMILES notation for 3-methyl-N,N-bis(methylamino)-4-nitroaniline?
The canonical SMILES for 3-methyl-N,N-bis(methylamino)-4-nitroaniline is CNN(NC)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-N,N-bis(methylamino)-4-nitroaniline?
The InChIKey is SEHIIWYGSXZLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-7-6-8(12(10-2)11-3)4-5-9(7)13(14)15/h4-6,10-11H,1-3H3.
What are the key properties of 3-methyl-N,N-bis(methylamino)-4-nitroaniline?
3-methyl-N,N-bis(methylamino)-4-nitroaniline has a molecular weight of 210.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N,N-bis(methylamino)-4-nitroaniline is sourced from PubChem (CID 67941499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).