3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C14H17NO — CID 90444099

IUPAC3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCc1ccc(C2=NOC3CCCCC23)cc1
InChIInChI=1S/C14H17NO/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h6-9,12-13H,2-5H2,1H3
InChIKeyCAKATEHDPWRAOH-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.29
Rot. Bonds1

About 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 90444099) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID90444099
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCc1ccc(C2=NOC3CCCCC23)cc1
InChIInChI=1S/C14H17NO/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h6-9,12-13H,2-5H2,1H3
InChIKeyCAKATEHDPWRAOH-UHFFFAOYSA-N
XLogP3.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 90444099) is 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is Cc1ccc(C2=NOC3CCCCC23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is CAKATEHDPWRAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h6-9,12-13H,2-5H2,1H3.
What are the key properties of 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 215.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 90444099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).