1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine

C11H13BrN2O — CID 82379435

IUPAC1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine
SMILESCCC(N)c1nc2c(Br)cc(C)cc2o1
InChIInChI=1S/C11H13BrN2O/c1-3-8(13)11-14-10-7(12)4-6(2)5-9(10)15-11/h4-5,8H,3,13H2,1-2H3
InChIKeyHSSBIEFZDQIESS-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.31
Rot. Bonds2

About 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine

1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine (PubChem CID 82379435) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine
PubChem CID82379435
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine
SMILESCCC(N)c1nc2c(Br)cc(C)cc2o1
InChIInChI=1S/C11H13BrN2O/c1-3-8(13)11-14-10-7(12)4-6(2)5-9(10)15-11/h4-5,8H,3,13H2,1-2H3
InChIKeyHSSBIEFZDQIESS-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine?
The IUPAC name of 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine (CID 82379435) is 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine?
The canonical SMILES for 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine is CCC(N)c1nc2c(Br)cc(C)cc2o1.
What is the InChIKey of 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine?
The InChIKey is HSSBIEFZDQIESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-3-8(13)11-14-10-7(12)4-6(2)5-9(10)15-11/h4-5,8H,3,13H2,1-2H3.
What are the key properties of 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine?
1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine has a molecular weight of 269.14 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-6-methyl-1,3-benzoxazol-2-yl)propan-1-amine is sourced from PubChem (CID 82379435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).