1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane

C15H32N4O2 — CID 162439486

IUPAC1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
SMILESCC.CC.CCC.NCCNc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O2.C3H8.2C2H6/c9-3-4-11-7-2-1-6(10)5-8(7)12(13)14;1-3-2;2*1-2/h1-2,5,11H,3-4,9-10H2;3H2,1-2H3;2*1-2H3
InChIKeyKJQXGOBFNOHALI-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.02
Rot. Bonds4

About 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane

1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane (PubChem CID 162439486) has the molecular formula C15H32N4O2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
PubChem CID162439486
Molecular FormulaC15H32N4O2
Molecular Weight300.45 g/mol
Exact Mass300.25
IUPAC Name1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
SMILESCC.CC.CCC.NCCNc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O2.C3H8.2C2H6/c9-3-4-11-7-2-1-6(10)5-8(7)12(13)14;1-3-2;2*1-2/h1-2,5,11H,3-4,9-10H2;3H2,1-2H3;2*1-2H3
InChIKeyKJQXGOBFNOHALI-UHFFFAOYSA-N
XLogP4.02
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
CID 19827449
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
CID 82299917
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
CID 69272436

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane?
The IUPAC name of 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane (CID 162439486) is 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane.
What is the SMILES notation for 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane?
The canonical SMILES for 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane is CC.CC.CCC.NCCNc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane?
The InChIKey is KJQXGOBFNOHALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2.C3H8.2C2H6/c9-3-4-11-7-2-1-6(10)5-8(7)12(13)14;1-3-2;2*1-2/h1-2,5,11H,3-4,9-10H2;3H2,1-2H3;2*1-2H3.
What are the key properties of 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane?
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane has a molecular weight of 300.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane is sourced from PubChem (CID 162439486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).