N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine

C21H26BrNO4 — CID 17057380

IUPACN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
SMILESCOc1cc(CNCC(C)C)cc(Br)c1OCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26BrNO4/c1-14(2)11-23-12-16-8-17(22)21(20(10-16)24-3)27-13-15-4-5-18-19(9-15)26-7-6-25-18/h4-5,8-10,14,23H,6-7,11-13H2,1-3H3
InChIKeyOMDIFLGWFVSQOK-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.55
Rot. Bonds8

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

N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 17057380) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
PubChem CID17057380
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC NameN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
SMILESCOc1cc(CNCC(C)C)cc(Br)c1OCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26BrNO4/c1-14(2)11-23-12-16-8-17(22)21(20(10-16)24-3)27-13-15-4-5-18-19(9-15)26-7-6-25-18/h4-5,8-10,14,23H,6-7,11-13H2,1-3H3
InChIKeyOMDIFLGWFVSQOK-UHFFFAOYSA-N
XLogP4.55
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
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]hexan-1-amine
CID 17057376
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
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]-1-pyridin-3-ylmethanamine
CID 17057354
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057343
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
CID 17057441
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 17057314

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine (CID 17057380) is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine is COc1cc(CNCC(C)C)cc(Br)c1OCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OMDIFLGWFVSQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-14(2)11-23-12-16-8-17(22)21(20(10-16)24-3)27-13-15-4-5-18-19(9-15)26-7-6-25-18/h4-5,8-10,14,23H,6-7,11-13H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 436.35 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-methylpropan-1-amine is sourced from PubChem (CID 17057380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).