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

C15H21BrN2O — CID 66393376

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESBrc1ccc2c(c1)CC(CNCCN1CCCC1)O2
InChIInChI=1S/C15H21BrN2O/c16-13-3-4-15-12(9-13)10-14(19-15)11-17-5-8-18-6-1-2-7-18/h3-4,9,14,17H,1-2,5-8,10-11H2
InChIKeyOHPLMBKHWZSIAS-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.44
Rot. Bonds5

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 66393376) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID66393376
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESBrc1ccc2c(c1)CC(CNCCN1CCCC1)O2
InChIInChI=1S/C15H21BrN2O/c16-13-3-4-15-12(9-13)10-14(19-15)11-17-5-8-18-6-1-2-7-18/h3-4,9,14,17H,1-2,5-8,10-11H2
InChIKeyOHPLMBKHWZSIAS-UHFFFAOYSA-N
XLogP2.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine (CID 66393376) is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine is Brc1ccc2c(c1)CC(CNCCN1CCCC1)O2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is OHPLMBKHWZSIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-13-3-4-15-12(9-13)10-14(19-15)11-17-5-8-18-6-1-2-7-18/h3-4,9,14,17H,1-2,5-8,10-11H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 325.25 g/mol, XLogP of 2.44, 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]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 66393376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).