N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine

C15H16BrNO3 — CID 43222055

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
SMILESCc1ccc(C(C)NCc2cc(Br)c3c(c2)OCO3)o1
InChIInChI=1S/C15H16BrNO3/c1-9-3-4-13(20-9)10(2)17-7-11-5-12(16)15-14(6-11)18-8-19-15/h3-6,10,17H,7-8H2,1-2H3
InChIKeyQPEYBLYSOKTROZ-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.93
Rot. Bonds4

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine (PubChem CID 43222055) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
PubChem CID43222055
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
SMILESCc1ccc(C(C)NCc2cc(Br)c3c(c2)OCO3)o1
InChIInChI=1S/C15H16BrNO3/c1-9-3-4-13(20-9)10(2)17-7-11-5-12(16)15-14(6-11)18-8-19-15/h3-6,10,17H,7-8H2,1-2H3
InChIKeyQPEYBLYSOKTROZ-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81403651
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide
CID 43221795
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033069
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine
CID 106225900
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
CID 60597759

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine (CID 43222055) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine is Cc1ccc(C(C)NCc2cc(Br)c3c(c2)OCO3)o1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine?
The InChIKey is QPEYBLYSOKTROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9-3-4-13(20-9)10(2)17-7-11-5-12(16)15-14(6-11)18-8-19-15/h3-6,10,17H,7-8H2,1-2H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine has a molecular weight of 338.20 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine is sourced from PubChem (CID 43222055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).