N,N'-bis(2-nitrophenyl)octane-1,8-diamine

C20H26N4O4 — CID 71442066

IUPACN,N'-bis(2-nitrophenyl)octane-1,8-diamine
SMILESO=[N+]([O-])c1ccccc1NCCCCCCCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O4/c25-23(26)19-13-7-5-11-17(19)21-15-9-3-1-2-4-10-16-22-18-12-6-8-14-20(18)24(27)28/h5-8,11-14,21-22H,1-4,9-10,15-16H2
InChIKeyJJAYTVNXQGPXPE-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.37
Rot. Bonds13

About N,N'-bis(2-nitrophenyl)octane-1,8-diamine

N,N'-bis(2-nitrophenyl)octane-1,8-diamine (PubChem CID 71442066) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N,N'-bis(2-nitrophenyl)octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis(2-nitrophenyl)octane-1,8-diamine
PubChem CID71442066
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN,N'-bis(2-nitrophenyl)octane-1,8-diamine
SMILESO=[N+]([O-])c1ccccc1NCCCCCCCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O4/c25-23(26)19-13-7-5-11-17(19)21-15-9-3-1-2-4-10-16-22-18-12-6-8-14-20(18)24(27)28/h5-8,11-14,21-22H,1-4,9-10,15-16H2
InChIKeyJJAYTVNXQGPXPE-UHFFFAOYSA-N
XLogP5.37
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.37
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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-nitrophenyl)octane-1,8-diamine?
The IUPAC name of N,N'-bis(2-nitrophenyl)octane-1,8-diamine (CID 71442066) is N,N'-bis(2-nitrophenyl)octane-1,8-diamine.
What is the SMILES notation for N,N'-bis(2-nitrophenyl)octane-1,8-diamine?
The canonical SMILES for N,N'-bis(2-nitrophenyl)octane-1,8-diamine is O=[N+]([O-])c1ccccc1NCCCCCCCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-nitrophenyl)octane-1,8-diamine?
The InChIKey is JJAYTVNXQGPXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c25-23(26)19-13-7-5-11-17(19)21-15-9-3-1-2-4-10-16-22-18-12-6-8-14-20(18)24(27)28/h5-8,11-14,21-22H,1-4,9-10,15-16H2.
What are the key properties of N,N'-bis(2-nitrophenyl)octane-1,8-diamine?
N,N'-bis(2-nitrophenyl)octane-1,8-diamine has a molecular weight of 386.45 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-nitrophenyl)octane-1,8-diamine is sourced from PubChem (CID 71442066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).