3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane

C13H19NO — CID 162069739

IUPAC3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane
SMILESC.CC(C)(C)Cc1noc2ccccc12
InChIInChI=1S/C12H15NO.CH4/c1-12(2,3)8-10-9-6-4-5-7-11(9)14-13-10;/h4-7H,8H2,1-3H3;1H4
InChIKeyZAXNCJYNDIXHGI-UHFFFAOYSA-N
MW205.30 g/mol
LogP4.05
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane

3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane (PubChem CID 162069739) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane
PubChem CID162069739
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane
SMILESC.CC(C)(C)Cc1noc2ccccc12
InChIInChI=1S/C12H15NO.CH4/c1-12(2,3)8-10-9-6-4-5-7-11(9)14-13-10;/h4-7H,8H2,1-3H3;1H4
InChIKeyZAXNCJYNDIXHGI-UHFFFAOYSA-N
XLogP4.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(bromomethyl)-1,2-benzoxazole
CID 3499189
3-(methoxymethyl)-1,2-benzoxazole
CID 119083448
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
2-(1,2-benzoxazol-3-yl)-N-(2-methylbutan-2-yl)acetamide
CID 46554827
2-(1,2-benzoxazol-3-yl)-1-methoxyethanol
CID 152805743
3-[(4-methoxyphenyl)methyl]-1,2-benzoxazole
CID 91419468
2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide
CID 61127889
2-(1,2-benzoxazol-3-yl)-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66170629
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate
CID 166506534
N-(1,2-benzoxazol-3-ylmethyl)-N-benzylethanamine
CID 171690997

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane?
The IUPAC name of 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane (CID 162069739) is 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane?
The canonical SMILES for 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane is C.CC(C)(C)Cc1noc2ccccc12.
What is the InChIKey of 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane?
The InChIKey is ZAXNCJYNDIXHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.CH4/c1-12(2,3)8-10-9-6-4-5-7-11(9)14-13-10;/h4-7H,8H2,1-3H3;1H4.
What are the key properties of 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane?
3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane has a molecular weight of 205.30 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane is sourced from PubChem (CID 162069739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).