N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine

C20H22BrNO4 — CID 60597759

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
SMILESCC(C)C(NCc1cc(Br)c2c(c1)OCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22BrNO4/c1-12(2)19(14-3-4-16-17(9-14)24-6-5-23-16)22-10-13-7-15(21)20-18(8-13)25-11-26-20/h3-4,7-9,12,19,22H,5-6,10-11H2,1-2H3
InChIKeyXCCBKVVMPMRTET-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.44
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine (PubChem CID 60597759) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
PubChem CID60597759
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
SMILESCC(C)C(NCc1cc(Br)c2c(c1)OCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22BrNO4/c1-12(2)19(14-3-4-16-17(9-14)24-6-5-23-16)22-10-13-7-15(21)20-18(8-13)25-11-26-20/h3-4,7-9,12,19,22H,5-6,10-11H2,1-2H3
InChIKeyXCCBKVVMPMRTET-UHFFFAOYSA-N
XLogP4.44
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
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]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726
(1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 51924253
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81403651
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-1-amine
CID 60597635
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222055
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine (CID 60597759) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine is CC(C)C(NCc1cc(Br)c2c(c1)OCO2)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine?
The InChIKey is XCCBKVVMPMRTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-12(2)19(14-3-4-16-17(9-14)24-6-5-23-16)22-10-13-7-15(21)20-18(8-13)25-11-26-20/h3-4,7-9,12,19,22H,5-6,10-11H2,1-2H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine has a molecular weight of 420.30 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 60597759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).