4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol

C11H17N3O4 — CID 113252246

IUPAC4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol
SMILESCOc1ccc([N+](=O)[O-])c(N(C)CCC(C)O)n1
InChIInChI=1S/C11H17N3O4/c1-8(15)6-7-13(2)11-9(14(16)17)4-5-10(12-11)18-3/h4-5,8,15H,6-7H2,1-3H3
InChIKeyUNOZZUBPJWTNKG-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.21
Rot. Bonds6

About 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol

4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol (PubChem CID 113252246) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol
PubChem CID113252246
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol
SMILESCOc1ccc([N+](=O)[O-])c(N(C)CCC(C)O)n1
InChIInChI=1S/C11H17N3O4/c1-8(15)6-7-13(2)11-9(14(16)17)4-5-10(12-11)18-3/h4-5,8,15H,6-7H2,1-3H3
InChIKeyUNOZZUBPJWTNKG-UHFFFAOYSA-N
XLogP1.21
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.21
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

6-methoxy-N-methyl-3-nitro-N-propylpyridin-2-amine
CID 58903907
3-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]propane-1,2-diol
CID 69333966
6-methoxy-N,N-dimethyl-3-nitropyridin-2-amine
CID 53407025
3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 115323357
1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol
CID 62337373
N-(azetidin-3-yl)-6-methoxy-N-methyl-3-nitropyridin-2-amine
CID 113286974
6-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 154749946
1-(6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethanamine
CID 174432384
6-methoxy-3-nitro-2-propan-2-ylpyridine
CID 146296357
2-[cyclohexyl-(6-methoxy-3-nitro-2-pyridinyl)amino]ethanol
CID 58903886
2-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81137666
4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
CID 115658302

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol?
The IUPAC name of 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol (CID 113252246) is 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol.
What is the SMILES notation for 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol?
The canonical SMILES for 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol is COc1ccc([N+](=O)[O-])c(N(C)CCC(C)O)n1.
What is the InChIKey of 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol?
The InChIKey is UNOZZUBPJWTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-8(15)6-7-13(2)11-9(14(16)17)4-5-10(12-11)18-3/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol?
4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol has a molecular weight of 255.27 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]butan-2-ol is sourced from PubChem (CID 113252246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).