(5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine

C13H16BrNO — CID 62379957

IUPAC(5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine
SMILESCC(C)(C)c1c(CN)oc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNO/c1-13(2,3)12-9-6-8(14)4-5-10(9)16-11(12)7-15/h4-6H,7,15H2,1-3H3
InChIKeyGNOMMSMMOHTCNQ-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.95
Rot. Bonds1

About (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine

(5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine (PubChem CID 62379957) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine
PubChem CID62379957
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine
SMILESCC(C)(C)c1c(CN)oc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNO/c1-13(2,3)12-9-6-8(14)4-5-10(9)16-11(12)7-15/h4-6H,7,15H2,1-3H3
InChIKeyGNOMMSMMOHTCNQ-UHFFFAOYSA-N
XLogP3.95
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine (CID 62379957) is (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine is CC(C)(C)c1c(CN)oc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine?
The InChIKey is GNOMMSMMOHTCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-13(2,3)12-9-6-8(14)4-5-10(9)16-11(12)7-15/h4-6H,7,15H2,1-3H3.
What are the key properties of (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine?
(5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine has a molecular weight of 282.18 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 62379957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).