2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine

C8H17N3O4 — CID 20567348

IUPAC2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine
SMILESCC(CNCC(C)C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C8H17N3O4/c1-7(5-10(12)13)3-9-4-8(2)6-11(14)15/h7-9H,3-6H2,1-2H3
InChIKeyLZNIKWXXVMXAGD-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.40
Rot. Bonds8

About 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine

2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine (PubChem CID 20567348) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine
PubChem CID20567348
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine
SMILESCC(CNCC(C)C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C8H17N3O4/c1-7(5-10(12)13)3-9-4-8(2)6-11(14)15/h7-9H,3-6H2,1-2H3
InChIKeyLZNIKWXXVMXAGD-UHFFFAOYSA-N
XLogP0.40
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.40
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 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine?
The IUPAC name of 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine (CID 20567348) is 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine.
What is the SMILES notation for 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine?
The canonical SMILES for 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine is CC(CNCC(C)C[N+](=O)[O-])C[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine?
The InChIKey is LZNIKWXXVMXAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4/c1-7(5-10(12)13)3-9-4-8(2)6-11(14)15/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine?
2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine has a molecular weight of 219.24 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine is sourced from PubChem (CID 20567348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).