2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine

C25H26BrNO3 — CID 2223068

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C25H26BrNO3/c1-2-28-23-9-6-20(7-10-23)16-27(17-21-4-3-5-22(26)14-21)13-12-19-8-11-24-25(15-19)30-18-29-24/h3-11,14-15H,2,12-13,16-18H2,1H3
InChIKeyXVYDWFZKMTZLLY-UHFFFAOYSA-N
MW468.39 g/mol
LogP5.82
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine (PubChem CID 2223068) has the molecular formula C25H26BrNO3 and a molecular weight of 468.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
PubChem CID2223068
Molecular FormulaC25H26BrNO3
Molecular Weight468.39 g/mol
Exact Mass467.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C25H26BrNO3/c1-2-28-23-9-6-20(7-10-23)16-27(17-21-4-3-5-22(26)14-21)13-12-19-8-11-24-25(15-19)30-18-29-24/h3-11,14-15H,2,12-13,16-18H2,1H3
InChIKeyXVYDWFZKMTZLLY-UHFFFAOYSA-N
XLogP5.82
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367941
2-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223118
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367942
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
CID 44665511
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid
CID 163327826
2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477718
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
2-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 1360347
2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium
CID 2053262
1-bromo-3-[(4-ethoxyphenyl)methyl]benzene
CID 46205787
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
2-(1,3-benzodioxol-5-yl)-N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367956

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine (CID 2223068) is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(Br)c2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine?
The InChIKey is XVYDWFZKMTZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO3/c1-2-28-23-9-6-20(7-10-23)16-27(17-21-4-3-5-22(26)14-21)13-12-19-8-11-24-25(15-19)30-18-29-24/h3-11,14-15H,2,12-13,16-18H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine has a molecular weight of 468.39 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 2223068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).