2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole

C14H18BrNO — CID 66461437

IUPAC2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
SMILESCC(C)(C)CC(Br)Cc1nc2ccccc2o1
InChIInChI=1S/C14H18BrNO/c1-14(2,3)9-10(15)8-13-16-11-6-4-5-7-12(11)17-13/h4-7,10H,8-9H2,1-3H3
InChIKeyWYVUAUXWFYXJLM-UHFFFAOYSA-N
MW296.21 g/mol
LogP4.57
Rot. Bonds3

About 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole

2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole (PubChem CID 66461437) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
PubChem CID66461437
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
SMILESCC(C)(C)CC(Br)Cc1nc2ccccc2o1
InChIInChI=1S/C14H18BrNO/c1-14(2,3)9-10(15)8-13-16-11-6-4-5-7-12(11)17-13/h4-7,10H,8-9H2,1-3H3
InChIKeyWYVUAUXWFYXJLM-UHFFFAOYSA-N
XLogP4.57
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole
CID 66459218
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842
2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
CID 66461030
2-ethyl-1,3-benzoxazole
CID 23239
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
CID 66460227
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole (CID 66461437) is 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole is CC(C)(C)CC(Br)Cc1nc2ccccc2o1.
What is the InChIKey of 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole?
The InChIKey is WYVUAUXWFYXJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-14(2,3)9-10(15)8-13-16-11-6-4-5-7-12(11)17-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole?
2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole has a molecular weight of 296.21 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole is sourced from PubChem (CID 66461437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).