3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol

C12H19N3O3 — CID 81138189

IUPAC3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNc1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-3-10(6-7-16)8-13-12-11(15(17)18)5-4-9(2)14-12/h4-5,10,16H,3,6-8H2,1-2H3,(H,13,14)
InChIKeyLDFBXKMPICBYDU-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.12
Rot. Bonds7

About 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol

3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol (PubChem CID 81138189) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
PubChem CID81138189
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNc1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-3-10(6-7-16)8-13-12-11(15(17)18)5-4-9(2)14-12/h4-5,10,16H,3,6-8H2,1-2H3,(H,13,14)
InChIKeyLDFBXKMPICBYDU-UHFFFAOYSA-N
XLogP2.12
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-ethylhexyl)-6-methyl-3-nitropyridin-2-amine
CID 107816616
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol
CID 80852386
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
6-[(6-methyl-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918195
2-[(6-methyl-3-nitro-2-pyridinyl)amino]-1-phenylethanol
CID 81138787
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120
3-methyl-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butan-1-ol
CID 80850424
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-methyl-N-(2-methylpentan-3-yl)-3-nitropyridin-2-amine
CID 81138251
3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774
N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine
CID 103780075
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol?
The IUPAC name of 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol (CID 81138189) is 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol.
What is the SMILES notation for 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol?
The canonical SMILES for 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol is CCC(CCO)CNc1nc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol?
The InChIKey is LDFBXKMPICBYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-10(6-7-16)8-13-12-11(15(17)18)5-4-9(2)14-12/h4-5,10,16H,3,6-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol?
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol is sourced from PubChem (CID 81138189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).