N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine

C18H20BrNO4 — CID 17057240

IUPACN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C18H20BrNO4/c1-3-20-9-13-6-14(19)18(17(8-13)21-2)22-10-12-4-5-15-16(7-12)24-11-23-15/h4-8,20H,3,9-11H2,1-2H3
InChIKeyNZAUBAAJPDPBCO-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.87
Rot. Bonds7

About N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine

N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine (PubChem CID 17057240) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
PubChem CID17057240
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC NameN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C18H20BrNO4/c1-3-20-9-13-6-14(19)18(17(8-13)21-2)22-10-12-4-5-15-16(7-12)24-11-23-15/h4-8,20H,3,9-11H2,1-2H3
InChIKeyNZAUBAAJPDPBCO-UHFFFAOYSA-N
XLogP3.87
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine 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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
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
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 17057314
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 17057819
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]hexan-1-amine
CID 17057376
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057213
2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17057283
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17291878

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine (CID 17057240) is N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCc2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine?
The InChIKey is NZAUBAAJPDPBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-3-20-9-13-6-14(19)18(17(8-13)21-2)22-10-12-4-5-15-16(7-12)24-11-23-15/h4-8,20H,3,9-11H2,1-2H3.
What are the key properties of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine?
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine has a molecular weight of 394.27 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 17057240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).