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

C14H18BrNO2 — CID 82725682

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H18BrNO2/c1-9-13(4-5-17-9)16-8-12-7-10-6-11(15)2-3-14(10)18-12/h2-3,6,9,12-13,16H,4-5,7-8H2,1H3
InChIKeyJUBBPJLXSYYAAF-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.52
Rot. Bonds3

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine (PubChem CID 82725682) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine
PubChem CID82725682
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H18BrNO2/c1-9-13(4-5-17-9)16-8-12-7-10-6-11(15)2-3-14(10)18-12/h2-3,6,9,12-13,16H,4-5,7-8H2,1H3
InChIKeyJUBBPJLXSYYAAF-UHFFFAOYSA-N
XLogP2.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.52
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]-2-methyloxolan-3-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine (CID 82725682) is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine is CC1OCCC1NCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine?
The InChIKey is JUBBPJLXSYYAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-13(4-5-17-9)16-8-12-7-10-6-11(15)2-3-14(10)18-12/h2-3,6,9,12-13,16H,4-5,7-8H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine has a molecular weight of 312.21 g/mol, XLogP of 2.52, 3 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-methyloxolan-3-amine is sourced from PubChem (CID 82725682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).