3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol

C12H20N4O3 — CID 83179472

IUPAC3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
SMILESCCCNc1ccc([N+](=O)[O-])c(NC(C)CCO)n1
InChIInChI=1S/C12H20N4O3/c1-3-7-13-11-5-4-10(16(18)19)12(15-11)14-9(2)6-8-17/h4-5,9,17H,3,6-8H2,1-2H3,(H2,13,14,15)
InChIKeyOIXUWFCMOGMVGF-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.99
Rot. Bonds8

About 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol

3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol (PubChem CID 83179472) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
PubChem CID83179472
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
SMILESCCCNc1ccc([N+](=O)[O-])c(NC(C)CCO)n1
InChIInChI=1S/C12H20N4O3/c1-3-7-13-11-5-4-10(16(18)19)12(15-11)14-9(2)6-8-17/h4-5,9,17H,3,6-8H2,1-2H3,(H2,13,14,15)
InChIKeyOIXUWFCMOGMVGF-UHFFFAOYSA-N
XLogP1.99
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.99
H-Bond Donors ≤ 53
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-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80844313
2-N-(1-methoxypropan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80786716
2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163470
6-N-ethyl-2-N-(5-methylhexan-2-yl)-3-nitropyridine-2,6-diamine
CID 80838459
N-ethyl-2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propanamide
CID 80784224
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-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80795505
2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
CID 106311526
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530
(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol
CID 80848436

Frequently Asked Questions

What is the IUPAC name of 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol?
The IUPAC name of 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol (CID 83179472) is 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol.
What is the SMILES notation for 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol?
The canonical SMILES for 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol is CCCNc1ccc([N+](=O)[O-])c(NC(C)CCO)n1.
What is the InChIKey of 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol?
The InChIKey is OIXUWFCMOGMVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-7-13-11-5-4-10(16(18)19)12(15-11)14-9(2)6-8-17/h4-5,9,17H,3,6-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol?
3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol has a molecular weight of 268.32 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 83179472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).