2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride

C8H19ClN2O4 — CID 19010111

IUPAC2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride
SMILESCC(C)(C)NCC(CO)(CO)[N+](=O)[O-].Cl
InChIInChI=1S/C8H18N2O4.ClH/c1-7(2,3)9-4-8(5-11,6-12)10(13)14;/h9,11-12H,4-6H2,1-3H3;1H
InChIKeyIUFYWLRYZFDCJO-UHFFFAOYSA-N
MW242.70 g/mol
LogP-0.20
Rot. Bonds5

About 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride

2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride (PubChem CID 19010111) has the molecular formula C8H19ClN2O4 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride
PubChem CID19010111
Molecular FormulaC8H19ClN2O4
Molecular Weight242.70 g/mol
Exact Mass242.10
IUPAC Name2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride
SMILESCC(C)(C)NCC(CO)(CO)[N+](=O)[O-].Cl
InChIInChI=1S/C8H18N2O4.ClH/c1-7(2,3)9-4-8(5-11,6-12)10(13)14;/h9,11-12H,4-6H2,1-3H3;1H
InChIKeyIUFYWLRYZFDCJO-UHFFFAOYSA-N
XLogP-0.20
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 5-0.20
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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Related Compounds

2-Methyl-2-[(2-methyl-2-nitropropyl)amino]propan-1-ol
CID 226847
2-[(Tert-butylamino)methyl]-2-nitropropane-1,3-diol
CID 713464
2-((2-Methyl-2-nitropropyl)amino)ethanol
CID 21951129
2-Methyl-3-(methylamino)-2-nitropropan-1-ol
CID 55286841
Tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanide
CID 57995683
2-Methyl-3-(methylamino)-2-nitropropan-1-ol hydrochloride
CID 86665551
2-(Hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol
CID 87292821
1-(Diethylamino)-2-methyl-2-nitropropane-1,3-diol
CID 87954198
2-[[(1-Hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutan-1-ol
CID 88540051
2-[[2-[[(1-Hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol
CID 88551608
2-[[[2-[[2-(Hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol
CID 88557097
2-Methyl-2-nitropropane-1,3-diol;pyrrolidine
CID 124155477

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride?
The IUPAC name of 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride (CID 19010111) is 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride?
The canonical SMILES for 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride is CC(C)(C)NCC(CO)(CO)[N+](=O)[O-].Cl.
What is the InChIKey of 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride?
The InChIKey is IUFYWLRYZFDCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4.ClH/c1-7(2,3)9-4-8(5-11,6-12)10(13)14;/h9,11-12H,4-6H2,1-3H3;1H.
What are the key properties of 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride?
2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride has a molecular weight of 242.70 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol;hydrochloride is sourced from PubChem (CID 19010111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).