N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine

C16H23BrN2O — CID 66391230

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(CN1CCCC1)NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C16H23BrN2O/c1-12(11-19-6-2-3-7-19)18-10-15-9-13-8-14(17)4-5-16(13)20-15/h4-5,8,12,15,18H,2-3,6-7,9-11H2,1H3
InChIKeyLVKCTWDTUMXVLL-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.83
Rot. Bonds5

About N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (PubChem CID 66391230) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
PubChem CID66391230
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(CN1CCCC1)NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C16H23BrN2O/c1-12(11-19-6-2-3-7-19)18-10-15-9-13-8-14(17)4-5-16(13)20-15/h4-5,8,12,15,18H,2-3,6-7,9-11H2,1H3
InChIKeyLVKCTWDTUMXVLL-UHFFFAOYSA-N
XLogP2.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (CID 66391230) is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is CC(CN1CCCC1)NCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The InChIKey is LVKCTWDTUMXVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12(11-19-6-2-3-7-19)18-10-15-9-13-8-14(17)4-5-16(13)20-15/h4-5,8,12,15,18H,2-3,6-7,9-11H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine has a molecular weight of 339.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is sourced from PubChem (CID 66391230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).