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

C8H18N2O4 — CID 713464

IUPAC2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol
SMILESCC(C)(C)NCC(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O4/c1-7(2,3)9-4-8(5-11,6-12)10(13)14/h9,11-12H,4-6H2,1-3H3
InChIKeyBEQKUQVHBDEYRF-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.63
Rot. Bonds5

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

2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol (PubChem CID 713464) has the molecular formula C8H18N2O4 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol
PubChem CID713464
Molecular FormulaC8H18N2O4
Molecular Weight206.24 g/mol
Exact Mass206.13
IUPAC Name2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol
SMILESCC(C)(C)NCC(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O4/c1-7(2,3)9-4-8(5-11,6-12)10(13)14/h9,11-12H,4-6H2,1-3H3
InChIKeyBEQKUQVHBDEYRF-UHFFFAOYSA-N
XLogP-0.63
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.63
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-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol?
The IUPAC name of 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol (CID 713464) is 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol is CC(C)(C)NCC(CO)(CO)[N+](=O)[O-].
What is the InChIKey of 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol?
The InChIKey is BEQKUQVHBDEYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4/c1-7(2,3)9-4-8(5-11,6-12)10(13)14/h9,11-12H,4-6H2,1-3H3.
What are the key properties of 2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol?
2-[(tert-butylamino)methyl]-2-nitropropane-1,3-diol has a molecular weight of 206.24 g/mol, XLogP of -0.63, 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 is sourced from PubChem (CID 713464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).