1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine

C15H16BrN3O — CID 66391420

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
SMILESCc1nccc(CNCC2Cc3cc(Br)ccc3O2)n1
InChIInChI=1S/C15H16BrN3O/c1-10-18-5-4-13(19-10)8-17-9-14-7-11-6-12(16)2-3-15(11)20-14/h2-6,14,17H,7-9H2,1H3
InChIKeyGJBHIMYMXUGPGL-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.64
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine

1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine (PubChem CID 66391420) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
PubChem CID66391420
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
SMILESCc1nccc(CNCC2Cc3cc(Br)ccc3O2)n1
InChIInChI=1S/C15H16BrN3O/c1-10-18-5-4-13(19-10)8-17-9-14-7-11-6-12(16)2-3-15(11)20-14/h2-6,14,17H,7-9H2,1H3
InChIKeyGJBHIMYMXUGPGL-UHFFFAOYSA-N
XLogP2.64
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine (CID 66391420) is 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine is Cc1nccc(CNCC2Cc3cc(Br)ccc3O2)n1.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine?
The InChIKey is GJBHIMYMXUGPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-10-18-5-4-13(19-10)8-17-9-14-7-11-6-12(16)2-3-15(11)20-14/h2-6,14,17H,7-9H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine?
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine has a molecular weight of 334.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine is sourced from PubChem (CID 66391420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).