3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol

C12H19N3O4 — CID 115323357

IUPAC3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(N(CCCO)C(C)C)n1
InChIInChI=1S/C12H19N3O4/c1-9(2)14(7-4-8-16)12-10(15(17)18)5-6-11(13-12)19-3/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyPZASUWPWSBICMM-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.60
Rot. Bonds7

About 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol

3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol (PubChem CID 115323357) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
PubChem CID115323357
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(N(CCCO)C(C)C)n1
InChIInChI=1S/C12H19N3O4/c1-9(2)14(7-4-8-16)12-10(15(17)18)5-6-11(13-12)19-3/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyPZASUWPWSBICMM-UHFFFAOYSA-N
XLogP1.60
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol
CID 113252246
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
6-methoxy-N,N-dimethyl-3-nitropyridin-2-amine
CID 53407025
3-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]propane-1,2-diol
CID 69333966
6-methoxy-N-methyl-3-nitro-N-propylpyridin-2-amine
CID 58903907
2-[cyclohexyl-(6-methoxy-3-nitro-2-pyridinyl)amino]ethanol
CID 58903886
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918200
6-methoxy-3-nitro-2-propan-2-ylpyridine
CID 146296357
N-(azetidin-3-yl)-6-methoxy-N-methyl-3-nitropyridin-2-amine
CID 113286974
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82995817
1-(6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethanamine
CID 174432384

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol (CID 115323357) is 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol is COc1ccc([N+](=O)[O-])c(N(CCCO)C(C)C)n1.
What is the InChIKey of 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol?
The InChIKey is PZASUWPWSBICMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-9(2)14(7-4-8-16)12-10(15(17)18)5-6-11(13-12)19-3/h5-6,9,16H,4,7-8H2,1-3H3.
What are the key properties of 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol?
3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol has a molecular weight of 269.30 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 115323357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).