N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine

C15H32N4O4 — CID 19838351

IUPACN,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine
SMILESCC(C)(CCNCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H32N4O4/c1-14(2,18(20)21)8-12-16-10-6-5-7-11-17-13-9-15(3,4)19(22)23/h16-17H,5-13H2,1-4H3
InChIKeyASSIGWTYDHXHDP-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.23
Rot. Bonds14

About N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine

N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine (PubChem CID 19838351) has the molecular formula C15H32N4O4 and a molecular weight of 332.45 g/mol. Its IUPAC name is N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine
PubChem CID19838351
Molecular FormulaC15H32N4O4
Molecular Weight332.45 g/mol
Exact Mass332.24
IUPAC NameN,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine
SMILESCC(C)(CCNCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H32N4O4/c1-14(2,18(20)21)8-12-16-10-6-5-7-11-17-13-9-15(3,4)19(22)23/h16-17H,5-13H2,1-4H3
InChIKeyASSIGWTYDHXHDP-UHFFFAOYSA-N
XLogP2.23
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine?
The IUPAC name of N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine (CID 19838351) is N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine?
The canonical SMILES for N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine is CC(C)(CCNCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine?
The InChIKey is ASSIGWTYDHXHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O4/c1-14(2,18(20)21)8-12-16-10-6-5-7-11-17-13-9-15(3,4)19(22)23/h16-17H,5-13H2,1-4H3.
What are the key properties of N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine?
N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine has a molecular weight of 332.45 g/mol, XLogP of 2.23, 14 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)pentane-1,5-diamine is sourced from PubChem (CID 19838351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).