2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol

C9H20N2O4 — CID 88540051

IUPAC2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol
SMILESCCC(CO)(CNC(C)(C)CO)[N+](=O)[O-]
InChIInChI=1S/C9H20N2O4/c1-4-9(7-13,11(14)15)5-10-8(2,3)6-12/h10,12-13H,4-7H2,1-3H3
InChIKeyADKLAOIGYQIIGR-UHFFFAOYSA-N
MW220.27 g/mol
LogP-0.24
Rot. Bonds7

About 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol

2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol (PubChem CID 88540051) has the molecular formula C9H20N2O4 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol.

Molecular Properties

Compound Name2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol
PubChem CID88540051
Molecular FormulaC9H20N2O4
Molecular Weight220.27 g/mol
Exact Mass220.14
IUPAC Name2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol
SMILESCCC(CO)(CNC(C)(C)CO)[N+](=O)[O-]
InChIInChI=1S/C9H20N2O4/c1-4-9(7-13,11(14)15)5-10-8(2,3)6-12/h10,12-13H,4-7H2,1-3H3
InChIKeyADKLAOIGYQIIGR-UHFFFAOYSA-N
XLogP-0.24
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol?
The IUPAC name of 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol (CID 88540051) is 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol.
What is the SMILES notation for 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol?
The canonical SMILES for 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol is CCC(CO)(CNC(C)(C)CO)[N+](=O)[O-].
What is the InChIKey of 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol?
The InChIKey is ADKLAOIGYQIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4/c1-4-9(7-13,11(14)15)5-10-8(2,3)6-12/h10,12-13H,4-7H2,1-3H3.
What are the key properties of 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol?
2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol has a molecular weight of 220.27 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol is sourced from PubChem (CID 88540051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).