N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine

C12H20N4O2 — CID 28538897

IUPACN',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O2/c1-3-15(4-2)9-5-8-13-12-7-6-11(10-14-12)16(17)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,13,14)
InChIKeyOYYIQGGNJDYPBV-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.13
Rot. Bonds8

About N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine

N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine (PubChem CID 28538897) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine
PubChem CID28538897
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O2/c1-3-15(4-2)9-5-8-13-12-7-6-11(10-14-12)16(17)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,13,14)
InChIKeyOYYIQGGNJDYPBV-UHFFFAOYSA-N
XLogP2.13
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-[3-(diethylamino)propylamino]-N,N-dimethylpyridine-3-sulfonamide
CID 103340951
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CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N-[3-(2-methoxyethoxy)propyl]-5-nitropyridin-2-amine
CID 103604260
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
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CID 133287452
N-methyl-2-[(5-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 102675378
3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80772638
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238
3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 62059734
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
3-[3-(diethylamino)propylamino]-1H-pyridazin-6-one
CID 121205903

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine (CID 28538897) is N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine is CCN(CC)CCCNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine?
The InChIKey is OYYIQGGNJDYPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-15(4-2)9-5-8-13-12-7-6-11(10-14-12)16(17)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,13,14).
What are the key properties of N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine?
N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 28538897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).