2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol

C14H25NO2 — CID 16761956

IUPAC2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol
SMILESCN(CC#CC1(C)CCCC(C)(C)O1)CCO
InChIInChI=1S/C14H25NO2/c1-13(2)7-5-8-14(3,17-13)9-6-10-15(4)11-12-16/h16H,5,7-8,10-12H2,1-4H3
InChIKeyUODPBRNHUPVTLY-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.65
Rot. Bonds3

About 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol

2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol (PubChem CID 16761956) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol
PubChem CID16761956
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol
SMILESCN(CC#CC1(C)CCCC(C)(C)O1)CCO
InChIInChI=1S/C14H25NO2/c1-13(2)7-5-8-14(3,17-13)9-6-10-15(4)11-12-16/h16H,5,7-8,10-12H2,1-4H3
InChIKeyUODPBRNHUPVTLY-UHFFFAOYSA-N
XLogP1.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol?
The IUPAC name of 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol (CID 16761956) is 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol is CN(CC#CC1(C)CCCC(C)(C)O1)CCO.
What is the InChIKey of 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol?
The InChIKey is UODPBRNHUPVTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2)7-5-8-14(3,17-13)9-6-10-15(4)11-12-16/h16H,5,7-8,10-12H2,1-4H3.
What are the key properties of 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol?
2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol has a molecular weight of 239.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(2,6,6-trimethyloxan-2-yl)prop-2-ynyl]amino]ethanol is sourced from PubChem (CID 16761956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).