3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol

C12H27NO2 — CID 66226660

IUPAC3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol
SMILESCCNC(C)(CO)COCCC(C)(C)C
InChIInChI=1S/C12H27NO2/c1-6-13-12(5,9-14)10-15-8-7-11(2,3)4/h13-14H,6-10H2,1-5H3
InChIKeyBRJKZIJZULKDSN-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.80
Rot. Bonds7

About 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol

3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol (PubChem CID 66226660) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol
PubChem CID66226660
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol
SMILESCCNC(C)(CO)COCCC(C)(C)C
InChIInChI=1S/C12H27NO2/c1-6-13-12(5,9-14)10-15-8-7-11(2,3)4/h13-14H,6-10H2,1-5H3
InChIKeyBRJKZIJZULKDSN-UHFFFAOYSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol?
The IUPAC name of 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol (CID 66226660) is 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol?
The canonical SMILES for 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol is CCNC(C)(CO)COCCC(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol?
The InChIKey is BRJKZIJZULKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-6-13-12(5,9-14)10-15-8-7-11(2,3)4/h13-14H,6-10H2,1-5H3.
What are the key properties of 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol?
3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol has a molecular weight of 217.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpropan-1-ol is sourced from PubChem (CID 66226660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).