3-(Hydroxyethyl)-5-methyl-8-(2-methylethyl)-3,4-dihydro-2H-1,3-benzoxazine
Basic information
- CAS
117652-03-6- Standard SMILES
CCCc1ccc(C)c2c1OCN(CCO)C2- InChIKey
KVVOGCVXVAYLDV-UHFFFAOYSA-N- Molecular formula
- C14H21NO2
- Average molar mass
- 235.32 g/mol
- Monoisotopic mass
- 235.15722891
Overview
allergen formed by reaction of thymol and triazine derivatives in Hirudoid cream; structure given in first source
Names & identifiers
- Preferred name
- 3-(Hydroxyethyl)-5-methyl-8-(2-methylethyl)-3,4-dihydro-2H-1,3-benzoxazine
- IUPAC
- 2-(5-methyl-8-propyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanol
- English name
- 3-(hydroxyethyl)-5-methyl-8-(2-methylethyl)-3,4-dihydro-2H-1,3-benzoxazine
- Molecular formula
- C14H21NO2
- Molecular weight
- 235.32
Names & synonyms
3-Hmmdb117652-03-63-(Hydroxyethyl)-5-methyl-8-(2-methylethyl)-3,4-dihydro-2H-1,3-benzoxazineDTXSID10151855RefChem:92654DTXCID00743465-Methyl-8-propyl-2H-1,3-benzoxazine-3(4H)-ethanol2H-1,3-Benzoxazine-3(4H)-ethanol, 5-methyl-8-propyl-2-(5-Methyl-8-propyl-2H-1,3-benzoxazin-3(4H)-yl)ethan-1-ol
Database identifiers
- CAS
117652-03-6- PubChem CID
- 174885
- DTXSID
DTXSID10151855
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 234
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…