N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine

C13H16BrNO — CID 81049450

IUPACN-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(C)cc(Br)cc2c1C
InChIInChI=1S/C13H16BrNO/c1-4-15-7-12-9(3)11-6-10(14)5-8(2)13(11)16-12/h5-6,15H,4,7H2,1-3H3
InChIKeyIQXZZESXYXYWJX-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.92
Rot. Bonds3

About N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine

N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 81049450) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID81049450
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC NameN-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(C)cc(Br)cc2c1C
InChIInChI=1S/C13H16BrNO/c1-4-15-7-12-9(3)11-6-10(14)5-8(2)13(11)16-12/h5-6,15H,4,7H2,1-3H3
InChIKeyIQXZZESXYXYWJX-UHFFFAOYSA-N
XLogP3.92
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine (CID 81049450) is N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine is CCNCc1oc2c(C)cc(Br)cc2c1C.
What is the InChIKey of N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is IQXZZESXYXYWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-4-15-7-12-9(3)11-6-10(14)5-8(2)13(11)16-12/h5-6,15H,4,7H2,1-3H3.
What are the key properties of N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 282.18 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 81049450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).