N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride

C22H23BrClNO5 — CID 17057441

IUPACN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C22H22BrNO5.ClH/c1-25-21-11-16(12-24-13-17-3-2-6-26-17)9-18(23)22(21)29-14-15-4-5-19-20(10-15)28-8-7-27-19;/h2-6,9-11,24H,7-8,12-14H2,1H3;1H
InChIKeyYOEUKPJSKJRUNK-UHFFFAOYSA-N
MW496.79 g/mol
LogP5.11
Rot. Bonds8

About N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride

N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride (PubChem CID 17057441) has the molecular formula C22H23BrClNO5 and a molecular weight of 496.79 g/mol. Its IUPAC name is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
PubChem CID17057441
Molecular FormulaC22H23BrClNO5
Molecular Weight496.79 g/mol
Exact Mass495.04
IUPAC NameN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C22H22BrNO5.ClH/c1-25-21-11-16(12-24-13-17-3-2-6-26-17)9-18(23)22(21)29-14-15-4-5-19-20(10-15)28-8-7-27-19;/h2-6,9-11,24H,7-8,12-14H2,1H3;1H
InChIKeyYOEUKPJSKJRUNK-UHFFFAOYSA-N
XLogP5.11
TPSA62.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride
CID 17057605
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057606
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 17057380
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17057354
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17057401
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]hexan-1-amine
CID 17057376
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
CID 6462040
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride (CID 17057441) is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride is COc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride?
The InChIKey is YOEUKPJSKJRUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5.ClH/c1-25-21-11-16(12-24-13-17-3-2-6-26-17)9-18(23)22(21)29-14-15-4-5-19-20(10-15)28-8-7-27-19;/h2-6,9-11,24H,7-8,12-14H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride?
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride has a molecular weight of 496.79 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 17057441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).