2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine

C18H22BrNO3 — CID 50937472

IUPAC2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine
SMILESCOc1cc(CCNCc2ccccc2O[11CH3])c(OC)cc1Br
InChIInChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3/i1-1
InChIKeySUXGNJVVBGJEFB-BJUDXGSMSA-N
MW379.28 g/mol
LogP3.81
Rot. Bonds8

About 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine

2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine (PubChem CID 50937472) has the molecular formula C18H22BrNO3 and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine
PubChem CID50937472
Molecular FormulaC18H22BrNO3
Molecular Weight379.28 g/mol
Exact Mass378.09
IUPAC Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine
SMILESCOc1cc(CCNCc2ccccc2O[11CH3])c(OC)cc1Br
InChIInChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3/i1-1
InChIKeySUXGNJVVBGJEFB-BJUDXGSMSA-N
XLogP3.81
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.81
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-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine (CID 50937472) is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine is COc1cc(CCNCc2ccccc2O[11CH3])c(OC)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine?
The InChIKey is SUXGNJVVBGJEFB-BJUDXGSMSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3/i1-1.
What are the key properties of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine?
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine has a molecular weight of 379.28 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-(111C)methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 50937472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).