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

C18H20BrNO4 — CID 2055052

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(Br)c(CNCCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H20BrNO4/c1-21-16-8-13(14(19)9-17(16)22-2)10-20-6-5-12-3-4-15-18(7-12)24-11-23-15/h3-4,7-9,20H,5-6,10-11H2,1-2H3
InChIKeyAVQMBSVAIMKNJK-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.53
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine (PubChem CID 2055052) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine
PubChem CID2055052
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(Br)c(CNCCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H20BrNO4/c1-21-16-8-13(14(19)9-17(16)22-2)10-20-6-5-12-3-4-15-18(7-12)24-11-23-15/h3-4,7-9,20H,5-6,10-11H2,1-2H3
InChIKeyAVQMBSVAIMKNJK-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine (CID 2055052) is 2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine is COc1cc(Br)c(CNCCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is AVQMBSVAIMKNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-21-16-8-13(14(19)9-17(16)22-2)10-20-6-5-12-3-4-15-18(7-12)24-11-23-15/h3-4,7-9,20H,5-6,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 394.27 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 2055052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).