(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine

C15H16BrNO3 — CID 81403651

IUPAC(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@@H](NCc1cc(Br)c2c(c1)OCCO2)c1ccco1
InChIInChI=1S/C15H16BrNO3/c1-10(13-3-2-4-18-13)17-9-11-7-12(16)15-14(8-11)19-5-6-20-15/h2-4,7-8,10,17H,5-6,9H2,1H3/t10-/m1/s1
InChIKeyCDVKOHZOFXBQHN-SNVBAGLBSA-N
MW338.20 g/mol
LogP3.66
Rot. Bonds4

About (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine

(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 81403651) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID81403651
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
SMILESC[C@@H](NCc1cc(Br)c2c(c1)OCCO2)c1ccco1
InChIInChI=1S/C15H16BrNO3/c1-10(13-3-2-4-18-13)17-9-11-7-12(16)15-14(8-11)19-5-6-20-15/h2-4,7-8,10,17H,5-6,9H2,1H3/t10-/m1/s1
InChIKeyCDVKOHZOFXBQHN-SNVBAGLBSA-N
XLogP3.66
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine with MolForge

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Related Compounds

(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(furan-2-yl)ethanamine
CID 28643569
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951106
N-[(3,4-dibromophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 115692983
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine
CID 43326806
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 86978924

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine (CID 81403651) is (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine is C[C@@H](NCc1cc(Br)c2c(c1)OCCO2)c1ccco1.
What is the InChIKey of (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is CDVKOHZOFXBQHN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-10(13-3-2-4-18-13)17-9-11-7-12(16)15-14(8-11)19-5-6-20-15/h2-4,7-8,10,17H,5-6,9H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine?
(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 338.20 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 81403651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).