2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol

C12H23NO — CID 143222915

IUPAC2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol
SMILESC#CC(C)(C)CC(C)(C)N(C)CCO
InChIInChI=1S/C12H23NO/c1-7-11(2,3)10-12(4,5)13(6)8-9-14/h1,14H,8-10H2,2-6H3
InChIKeyXFLBPFAKJKRNOM-UHFFFAOYSA-N
MW197.32 g/mol
LogP1.74
Rot. Bonds5

About 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol

2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol (PubChem CID 143222915) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol.

Molecular Properties

Compound Name2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol
PubChem CID143222915
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol
SMILESC#CC(C)(C)CC(C)(C)N(C)CCO
InChIInChI=1S/C12H23NO/c1-7-11(2,3)10-12(4,5)13(6)8-9-14/h1,14H,8-10H2,2-6H3
InChIKeyXFLBPFAKJKRNOM-UHFFFAOYSA-N
XLogP1.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol?
The IUPAC name of 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol (CID 143222915) is 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol.
What is the SMILES notation for 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol?
The canonical SMILES for 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol is C#CC(C)(C)CC(C)(C)N(C)CCO.
What is the InChIKey of 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol?
The InChIKey is XFLBPFAKJKRNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-7-11(2,3)10-12(4,5)13(6)8-9-14/h1,14H,8-10H2,2-6H3.
What are the key properties of 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol?
2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol has a molecular weight of 197.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,4,4-trimethylhex-5-yn-2-yl)amino]ethanol is sourced from PubChem (CID 143222915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).