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

C15H20BrNO2 — CID 104541878

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)cc2c1OCC2)C1CCCO1
InChIInChI=1S/C15H20BrNO2/c1-2-17-14(13-4-3-6-18-13)12-9-11(16)8-10-5-7-19-15(10)12/h8-9,13-14,17H,2-7H2,1H3
InChIKeyXLROCTQHSQRNND-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.21
Rot. Bonds4

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine (PubChem CID 104541878) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine
PubChem CID104541878
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)cc2c1OCC2)C1CCCO1
InChIInChI=1S/C15H20BrNO2/c1-2-17-14(13-4-3-6-18-13)12-9-11(16)8-10-5-7-19-15(10)12/h8-9,13-14,17H,2-7H2,1H3
InChIKeyXLROCTQHSQRNND-UHFFFAOYSA-N
XLogP3.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-cyclopentylmethyl]ethanamine
CID 104541829
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-cyclopropyl-N-ethylethanamine
CID 104541832
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-4-methylpentan-1-amine
CID 104541854
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 104541616
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 104541691
[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(oxan-2-yl)ethyl]hydrazine
CID 105332489
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-chlorophenyl)methyl]ethanamine
CID 104541804
N-[cyclohexen-1-yl(oxolan-2-yl)methyl]ethanamine
CID 62078329
N-[(2,5-difluorophenyl)-(oxolan-2-yl)methyl]ethanamine
CID 43490214
N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 62213531

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine (CID 104541878) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine is CCNC(c1cc(Br)cc2c1OCC2)C1CCCO1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine?
The InChIKey is XLROCTQHSQRNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-2-17-14(13-4-3-6-18-13)12-9-11(16)8-10-5-7-19-15(10)12/h8-9,13-14,17H,2-7H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-2-yl)methyl]ethanamine has a molecular weight of 326.23 g/mol, XLogP of 3.21, 4 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-7-yl)-(oxolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 104541878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).