2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol

C14H17NO2 — CID 156800732

IUPAC2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol
SMILESCN1CCOc2c(C#CC(C)(C)O)cccc21
InChIInChI=1S/C14H17NO2/c1-14(2,16)8-7-11-5-4-6-12-13(11)17-10-9-15(12)3/h4-6,16H,9-10H2,1-3H3
InChIKeyHVUKTJDKARSTCQ-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.64
Rot. Bonds

About 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol

2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol (PubChem CID 156800732) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol
PubChem CID156800732
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol
SMILESCN1CCOc2c(C#CC(C)(C)O)cccc21
InChIInChI=1S/C14H17NO2/c1-14(2,16)8-7-11-5-4-6-12-13(11)17-10-9-15(12)3/h4-6,16H,9-10H2,1-3H3
InChIKeyHVUKTJDKARSTCQ-UHFFFAOYSA-N
XLogP1.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.64
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-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol (CID 156800732) is 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol is CN1CCOc2c(C#CC(C)(C)O)cccc21.
What is the InChIKey of 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol?
The InChIKey is HVUKTJDKARSTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,16)8-7-11-5-4-6-12-13(11)17-10-9-15(12)3/h4-6,16H,9-10H2,1-3H3.
What are the key properties of 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol?
2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol has a molecular weight of 231.29 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol is sourced from PubChem (CID 156800732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).