2-butyl-4H-3,1-benzoxazine

C12H15NO — CID 10726326

IUPAC2-butyl-4H-3,1-benzoxazine
SMILESCCCCC1=Nc2ccccc2CO1
InChIInChI=1S/C12H15NO/c1-2-3-8-12-13-11-7-5-4-6-10(11)9-14-12/h4-7H,2-3,8-9H2,1H3
InChIKeyVGFRLNRGOMFLNG-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.44
Rot. Bonds3

About 2-butyl-4H-3,1-benzoxazine

2-butyl-4H-3,1-benzoxazine (PubChem CID 10726326) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-butyl-4H-3,1-benzoxazine.

Molecular Properties

Compound Name2-butyl-4H-3,1-benzoxazine
PubChem CID10726326
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-butyl-4H-3,1-benzoxazine
SMILESCCCCC1=Nc2ccccc2CO1
InChIInChI=1S/C12H15NO/c1-2-3-8-12-13-11-7-5-4-6-10(11)9-14-12/h4-7H,2-3,8-9H2,1H3
InChIKeyVGFRLNRGOMFLNG-UHFFFAOYSA-N
XLogP3.44
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-bis(4H-3,1-benzoxazin-2-yl)hydrazine
CID 45028134
2-butylsulfanyl-3H-indole
CID 172741901
bis(3-butyl-1H-inden-2-yl)-dimethylsilane
CID 22395100
2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine
CID 59140883
2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole
CID 172743335
3-butyl-4-prop-2-enyl-1H-isochromene
CID 139261835
(3E)-3-hexylidene-1H-2-benzofuran
CID 134982783
3-propyl-1H-isochromene
CID 15417197
25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 102468300
1-(2H-1,4-benzoxazin-3-yl)-3-butylurea
CID 134086653
3-propyl-6,11-dihydrobenzo[c][1,6]benzodioxocine
CID 123726273
CID 159940559
CID 159940559

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4H-3,1-benzoxazine?
The IUPAC name of 2-butyl-4H-3,1-benzoxazine (CID 10726326) is 2-butyl-4H-3,1-benzoxazine.
What is the SMILES notation for 2-butyl-4H-3,1-benzoxazine?
The canonical SMILES for 2-butyl-4H-3,1-benzoxazine is CCCCC1=Nc2ccccc2CO1.
What is the InChIKey of 2-butyl-4H-3,1-benzoxazine?
The InChIKey is VGFRLNRGOMFLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-3-8-12-13-11-7-5-4-6-10(11)9-14-12/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-butyl-4H-3,1-benzoxazine?
2-butyl-4H-3,1-benzoxazine has a molecular weight of 189.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4H-3,1-benzoxazine is sourced from PubChem (CID 10726326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).