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

C12H15BrN2O — CID 114874873

IUPAC5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine
SMILESCCC(C)Cc1nc2cc(Br)cc(N)c2o1
InChIInChI=1S/C12H15BrN2O/c1-3-7(2)4-11-15-10-6-8(13)5-9(14)12(10)16-11/h5-7H,3-4,14H2,1-2H3
InChIKeyCAWBAGBCOQHFFF-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.76
Rot. Bonds3

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

5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine (PubChem CID 114874873) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine
PubChem CID114874873
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine
SMILESCCC(C)Cc1nc2cc(Br)cc(N)c2o1
InChIInChI=1S/C12H15BrN2O/c1-3-7(2)4-11-15-10-6-8(13)5-9(14)12(10)16-11/h5-7H,3-4,14H2,1-2H3
InChIKeyCAWBAGBCOQHFFF-UHFFFAOYSA-N
XLogP3.76
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.76
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-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine
CID 104728776
5-bromo-2-butyl-1,3-benzoxazol-7-amine
CID 104728838
5-bromo-7-ethyl-2-(2-methylpropyl)-1,3-benzoxazole
CID 82233690
2-(2-methylbutyl)-1,3-benzoxazol-6-amine
CID 112694836
5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine
CID 104728815
5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
CID 104728960
2-(2,2-dimethylpropyl)-5-(2-methylpropyl)-1,3-benzoxazol-7-amine
CID 82232976
5-bromo-7-chloro-2-(2-methylbutyl)-1-benzofuran
CID 123330945
5-butyl-2-propyl-1,3-benzoxazol-7-amine
CID 94977224
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 107676406
2-(2,2-dimethylpropyl)-5-propyl-1,3-benzoxazol-7-amine
CID 82232206
5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine
CID 104728797

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine?
The IUPAC name of 5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine (CID 114874873) is 5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine is CCC(C)Cc1nc2cc(Br)cc(N)c2o1.
What is the InChIKey of 5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine?
The InChIKey is CAWBAGBCOQHFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-3-7(2)4-11-15-10-6-8(13)5-9(14)12(10)16-11/h5-7H,3-4,14H2,1-2H3.
What are the key properties of 5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine?
5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine has a molecular weight of 283.17 g/mol, XLogP of 3.76, 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-methylbutyl)-1,3-benzoxazol-7-amine is sourced from PubChem (CID 114874873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).