N'-(2,4-dinitrophenyl)octane-1,8-diamine

C14H22N4O4 — CID 121482468

IUPACN'-(2,4-dinitrophenyl)octane-1,8-diamine
SMILESNCCCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O4/c15-9-5-3-1-2-4-6-10-16-13-8-7-12(17(19)20)11-14(13)18(21)22/h7-8,11,16H,1-6,9-10,15H2
InChIKeyBOLZSQWSINYGIL-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.21
Rot. Bonds11

About N'-(2,4-dinitrophenyl)octane-1,8-diamine

N'-(2,4-dinitrophenyl)octane-1,8-diamine (PubChem CID 121482468) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)octane-1,8-diamine.

Molecular Properties

Compound NameN'-(2,4-dinitrophenyl)octane-1,8-diamine
PubChem CID121482468
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC NameN'-(2,4-dinitrophenyl)octane-1,8-diamine
SMILESNCCCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O4/c15-9-5-3-1-2-4-6-10-16-13-8-7-12(17(19)20)11-14(13)18(21)22/h7-8,11,16H,1-6,9-10,15H2
InChIKeyBOLZSQWSINYGIL-UHFFFAOYSA-N
XLogP3.21
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.21
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'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
3-amino-6-(2,4-dinitroanilino)hexanoate
CID 71463471
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dinitrophenyl)octane-1,8-diamine?
The IUPAC name of N'-(2,4-dinitrophenyl)octane-1,8-diamine (CID 121482468) is N'-(2,4-dinitrophenyl)octane-1,8-diamine.
What is the SMILES notation for N'-(2,4-dinitrophenyl)octane-1,8-diamine?
The canonical SMILES for N'-(2,4-dinitrophenyl)octane-1,8-diamine is NCCCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N'-(2,4-dinitrophenyl)octane-1,8-diamine?
The InChIKey is BOLZSQWSINYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c15-9-5-3-1-2-4-6-10-16-13-8-7-12(17(19)20)11-14(13)18(21)22/h7-8,11,16H,1-6,9-10,15H2.
What are the key properties of N'-(2,4-dinitrophenyl)octane-1,8-diamine?
N'-(2,4-dinitrophenyl)octane-1,8-diamine has a molecular weight of 310.35 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dinitrophenyl)octane-1,8-diamine is sourced from PubChem (CID 121482468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).