2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole

C23H28N2O2 — CID 177208287

IUPAC2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
SMILESCC(C)CCc1nc2ccccc2o1.CC(C)Cc1nc2ccccc2o1
InChIInChI=1S/C12H15NO.C11H13NO/c1-9(2)7-8-12-13-10-5-3-4-6-11(10)14-12;1-8(2)7-11-12-9-5-3-4-6-10(9)13-11/h3-6,9H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3
InChIKeyNURPIAPBFMIENZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.44
Rot. Bonds5

About 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole

2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole (PubChem CID 177208287) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
PubChem CID177208287
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
SMILESCC(C)CCc1nc2ccccc2o1.CC(C)Cc1nc2ccccc2o1
InChIInChI=1S/C12H15NO.C11H13NO/c1-9(2)7-8-12-13-10-5-3-4-6-11(10)14-12;1-8(2)7-11-12-9-5-3-4-6-10(9)13-11/h3-6,9H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3
InChIKeyNURPIAPBFMIENZ-UHFFFAOYSA-N
XLogP6.44
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-amine
CID 43118542
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-one
CID 28934808
2-pentyl-1,3-benzoxazole
CID 23425
2-ethyl-1,3-benzoxazole
CID 23239
(1S)-2-(1,3-benzoxazol-2-yl)-1-(2-methylphenyl)ethanol
CID 146169064
2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
CID 66461437
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-(2-chlorononyl)-1,3-benzoxazole
CID 66460738

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole (CID 177208287) is 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole is CC(C)CCc1nc2ccccc2o1.CC(C)Cc1nc2ccccc2o1.
What is the InChIKey of 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole?
The InChIKey is NURPIAPBFMIENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C11H13NO/c1-9(2)7-8-12-13-10-5-3-4-6-11(10)14-12;1-8(2)7-11-12-9-5-3-4-6-10(9)13-11/h3-6,9H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole?
2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole has a molecular weight of 364.49 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 177208287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).