2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine

C14H25N5O2 — CID 80803530

IUPAC2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(NCCN(C)C(C)C)n1
InChIInChI=1S/C14H25N5O2/c1-5-8-15-13-7-6-12(19(20)21)14(17-13)16-9-10-18(4)11(2)3/h6-7,11H,5,8-10H2,1-4H3,(H2,15,16,17)
InChIKeyKERHHRLAKGSIMK-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.56
Rot. Bonds9

About 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine

2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine (PubChem CID 80803530) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
PubChem CID80803530
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(NCCN(C)C(C)C)n1
InChIInChI=1S/C14H25N5O2/c1-5-8-15-13-7-6-12(19(20)21)14(17-13)16-9-10-18(4)11(2)3/h6-7,11H,5,8-10H2,1-4H3,(H2,15,16,17)
InChIKeyKERHHRLAKGSIMK-UHFFFAOYSA-N
XLogP2.56
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]ethanesulfonamide
CID 80788349
2-N-(3-methylsulfonylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80790516
2-N-(3-ethoxypropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80771809
2-N-(1-methoxypropan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80786716
2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80844313
4-methyl-1-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentan-2-ol
CID 107159646
2-methyl-1-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propan-2-ol
CID 80841652
2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
CID 106311526
2-N-ethyl-3-nitro-2-N-propan-2-yl-6-N-propylpyridine-2,6-diamine
CID 80775846
5-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentanamide
CID 106241671
3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 83179472
3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine?
The IUPAC name of 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine (CID 80803530) is 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine?
The canonical SMILES for 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine is CCCNc1ccc([N+](=O)[O-])c(NCCN(C)C(C)C)n1.
What is the InChIKey of 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine?
The InChIKey is KERHHRLAKGSIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-5-8-15-13-7-6-12(19(20)21)14(17-13)16-9-10-18(4)11(2)3/h6-7,11H,5,8-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine?
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine has a molecular weight of 295.39 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine is sourced from PubChem (CID 80803530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).