N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine

C10H23N3O2 — CID 19093126

IUPACN-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine
SMILESCCCCC(C)(CNCCNC)[N+](=O)[O-]
InChIInChI=1S/C10H23N3O2/c1-4-5-6-10(2,13(14)15)9-12-8-7-11-3/h11-12H,4-9H2,1-3H3
InChIKeyQIJHNYMNGQBQMT-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.02
Rot. Bonds9

About N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine

N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine (PubChem CID 19093126) has the molecular formula C10H23N3O2 and a molecular weight of 217.31 g/mol. Its IUPAC name is N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine
PubChem CID19093126
Molecular FormulaC10H23N3O2
Molecular Weight217.31 g/mol
Exact Mass217.18
IUPAC NameN-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine
SMILESCCCCC(C)(CNCCNC)[N+](=O)[O-]
InChIInChI=1S/C10H23N3O2/c1-4-5-6-10(2,13(14)15)9-12-8-7-11-3/h11-12H,4-9H2,1-3H3
InChIKeyQIJHNYMNGQBQMT-UHFFFAOYSA-N
XLogP1.02
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine 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 N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine (CID 19093126) is N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine is CCCCC(C)(CNCCNC)[N+](=O)[O-].
What is the InChIKey of N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine?
The InChIKey is QIJHNYMNGQBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2/c1-4-5-6-10(2,13(14)15)9-12-8-7-11-3/h11-12H,4-9H2,1-3H3.
What are the key properties of N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine?
N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine has a molecular weight of 217.31 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(2-methyl-2-nitrohexyl)ethane-1,2-diamine is sourced from PubChem (CID 19093126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).