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

C17H18BrNO3 — CID 3116421

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C17H18BrNO3/c1-20-15-4-3-13(8-14(15)18)10-19-7-6-12-2-5-16-17(9-12)22-11-21-16/h2-5,8-9,19H,6-7,10-11H2,1H3
InChIKeyRQPOKEOUHNXSGS-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.52
Rot. Bonds6

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

2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine (PubChem CID 3116421) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine
PubChem CID3116421
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C17H18BrNO3/c1-20-15-4-3-13(8-14(15)18)10-19-7-6-12-2-5-16-17(9-12)22-11-21-16/h2-5,8-9,19H,6-7,10-11H2,1H3
InChIKeyRQPOKEOUHNXSGS-UHFFFAOYSA-N
XLogP3.52
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine (CID 3116421) is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine is COc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine?
The InChIKey is RQPOKEOUHNXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-20-15-4-3-13(8-14(15)18)10-19-7-6-12-2-5-16-17(9-12)22-11-21-16/h2-5,8-9,19H,6-7,10-11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]ethanamine has a molecular weight of 364.24 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 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-bromo-4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 3116421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).