3-(dimethylamino)-2-methyl-2-nitropropan-1-ol

C6H14N2O3 — CID 45088715

IUPAC3-(dimethylamino)-2-methyl-2-nitropropan-1-ol
SMILESCN(C)CC(C)(CO)[N+](=O)[O-]
InChIInChI=1S/C6H14N2O3/c1-6(5-9,8(10)11)4-7(2)3/h9H,4-5H2,1-3H3
InChIKeyCBHRMFXOUVPBGQ-UHFFFAOYSA-N
MW162.19 g/mol
LogP-0.42
Rot. Bonds4

About 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol

3-(dimethylamino)-2-methyl-2-nitropropan-1-ol (PubChem CID 45088715) has the molecular formula C6H14N2O3 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol.

Molecular Properties

Compound Name3-(dimethylamino)-2-methyl-2-nitropropan-1-ol
PubChem CID45088715
Molecular FormulaC6H14N2O3
Molecular Weight162.19 g/mol
Exact Mass162.10
IUPAC Name3-(dimethylamino)-2-methyl-2-nitropropan-1-ol
SMILESCN(C)CC(C)(CO)[N+](=O)[O-]
InChIInChI=1S/C6H14N2O3/c1-6(5-9,8(10)11)4-7(2)3/h9H,4-5H2,1-3H3
InChIKeyCBHRMFXOUVPBGQ-UHFFFAOYSA-N
XLogP-0.42
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol?
The IUPAC name of 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol (CID 45088715) is 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol.
What is the SMILES notation for 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol?
The canonical SMILES for 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol is CN(C)CC(C)(CO)[N+](=O)[O-].
What is the InChIKey of 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol?
The InChIKey is CBHRMFXOUVPBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3/c1-6(5-9,8(10)11)4-7(2)3/h9H,4-5H2,1-3H3.
What are the key properties of 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol?
3-(dimethylamino)-2-methyl-2-nitropropan-1-ol has a molecular weight of 162.19 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methyl-2-nitropropan-1-ol is sourced from PubChem (CID 45088715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).