N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine

C13H28N4O4 — CID 19838349

IUPACN,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine
SMILESCC(C)(CCNCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H28N4O4/c1-12(2,16(18)19)6-10-14-8-5-9-15-11-7-13(3,4)17(20)21/h14-15H,5-11H2,1-4H3
InChIKeyHQGLAVNHPXVHEU-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.45
Rot. Bonds12

About N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine

N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine (PubChem CID 19838349) has the molecular formula C13H28N4O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine
PubChem CID19838349
Molecular FormulaC13H28N4O4
Molecular Weight304.39 g/mol
Exact Mass304.21
IUPAC NameN,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine
SMILESCC(C)(CCNCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H28N4O4/c1-12(2,16(18)19)6-10-14-8-5-9-15-11-7-13(3,4)17(20)21/h14-15H,5-11H2,1-4H3
InChIKeyHQGLAVNHPXVHEU-UHFFFAOYSA-N
XLogP1.45
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-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,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine (CID 19838349) is N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine is CC(C)(CCNCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine?
The InChIKey is HQGLAVNHPXVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O4/c1-12(2,16(18)19)6-10-14-8-5-9-15-11-7-13(3,4)17(20)21/h14-15H,5-11H2,1-4H3.
What are the key properties of N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine?
N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine has a molecular weight of 304.39 g/mol, XLogP of 1.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine is sourced from PubChem (CID 19838349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).