N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine

C13H28N4O4 — CID 19838353

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

About N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine

N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine (PubChem CID 19838353) has the molecular formula C13H28N4O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine
PubChem CID19838353
Molecular FormulaC13H28N4O4
Molecular Weight304.39 g/mol
Exact Mass304.21
IUPAC NameN,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine
SMILESCC(C)(CNCCCCCNCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H28N4O4/c1-12(2,16(18)19)10-14-8-6-5-7-9-15-11-13(3,4)17(20)21/h14-15H,5-11H2,1-4H3
InChIKeyUHRBLJMODKPJAA-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'}

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Related Compounds

N-(2-Methyl-2-nitropropyl)cyclohexanamine
CID 3056669
1,6-Hexanediamine, N1,N6-bis(2-methyl-2-nitropropyl)-
CID 86314
Di-(2-nitroisobutyl)amine
CID 21951119
1,2-Ethanediamine, N,N'-bis(2-methyl-2-nitropropyl)-
CID 168029
N~1~,N~12~-Bis(2-methyl-2-nitropropyl)dodecane-1,12-diamine
CID 21951127
1,9-Diamino-5-methyl-5-nitro-3,7-diazanonane
CID 15795401
3,11-Dimethyl-3,11-dinitro-1,5,9,13-tetraazacyclohexadecane
CID 15795404
10-Methyl-10-nitro-1,4,8,12-tetra-azacyclopentadecane
CID 85587928
1,11-Diamino-6-methyl-6-nitro-4,8-diazaundecane
CID 129731693
1,8-Dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane
CID 6395061
N,N'-bis(2-methyl-2-nitropropyl)butane-1,4-diamine
CID 14496456
N-butyl-2-methyl-2-nitropropan-1-amine
CID 14496458

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine?
The IUPAC name of N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine (CID 19838353) is N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine?
The canonical SMILES for N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine is CC(C)(CNCCCCCNCC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine?
The InChIKey is UHRBLJMODKPJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O4/c1-12(2,16(18)19)10-14-8-6-5-7-9-15-11-13(3,4)17(20)21/h14-15H,5-11H2,1-4H3.
What are the key properties of N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine?
N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-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(2-methyl-2-nitropropyl)pentane-1,5-diamine is sourced from PubChem (CID 19838353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).