3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine

C14H24N4O2 — CID 80770128

IUPAC3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCCN(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H24N4O2/c1-4-15-12-9-13(11-14(10-12)18(19)20)16-7-8-17(5-2)6-3/h9-11,15-16H,4-8H2,1-3H3
InChIKeyOSHDZSLLZXACBV-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.78
Rot. Bonds9

About 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80770128) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80770128
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCCN(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H24N4O2/c1-4-15-12-9-13(11-14(10-12)18(19)20)16-7-8-17(5-2)6-3/h9-11,15-16H,4-8H2,1-3H3
InChIKeyOSHDZSLLZXACBV-UHFFFAOYSA-N
XLogP2.78
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80772638
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80770128) is 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(NCCN(CC)CC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is OSHDZSLLZXACBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-4-15-12-9-13(11-14(10-12)18(19)20)16-7-8-17(5-2)6-3/h9-11,15-16H,4-8H2,1-3H3.
What are the key properties of 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 280.37 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80770128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).