5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine

C15H21BrN2O — CID 104728776

IUPAC5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine
SMILESCC(Cc1nc2cc(Br)cc(N)c2o1)CC(C)(C)C
InChIInChI=1S/C15H21BrN2O/c1-9(8-15(2,3)4)5-13-18-12-7-10(16)6-11(17)14(12)19-13/h6-7,9H,5,8,17H2,1-4H3
InChIKeyUKPWMCYVZSWQFZ-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.79
Rot. Bonds3

About 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine

5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine (PubChem CID 104728776) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine
PubChem CID104728776
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine
SMILESCC(Cc1nc2cc(Br)cc(N)c2o1)CC(C)(C)C
InChIInChI=1S/C15H21BrN2O/c1-9(8-15(2,3)4)5-13-18-12-7-10(16)6-11(17)14(12)19-13/h6-7,9H,5,8,17H2,1-4H3
InChIKeyUKPWMCYVZSWQFZ-UHFFFAOYSA-N
XLogP4.79
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine
CID 114874873
5-bromo-2-butyl-1,3-benzoxazol-7-amine
CID 104728838
2-(2,2-dimethylpropyl)-5-(2-methylpropyl)-1,3-benzoxazol-7-amine
CID 82232976
5-bromo-7-ethyl-2-(2-methylpropyl)-1,3-benzoxazole
CID 82233690
5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine
CID 104728815
5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine
CID 104728796
2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine
CID 82231108
2-(2,2-dimethylpropyl)-5-propyl-1,3-benzoxazol-7-amine
CID 82232206
5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
CID 104728960
5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine
CID 104728797
5-bromo-2-(5-bromo-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728890
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 107676406

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine?
The IUPAC name of 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine (CID 104728776) is 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine is CC(Cc1nc2cc(Br)cc(N)c2o1)CC(C)(C)C.
What is the InChIKey of 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine?
The InChIKey is UKPWMCYVZSWQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-9(8-15(2,3)4)5-13-18-12-7-10(16)6-11(17)14(12)19-13/h6-7,9H,5,8,17H2,1-4H3.
What are the key properties of 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine?
5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine has a molecular weight of 325.25 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine is sourced from PubChem (CID 104728776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).