2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine

C18H22BrNO3 — CID 122180976

IUPAC2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1
InChIInChI=1S/C18H22BrNO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3
InChIKeyNFOSUSKGYPPAMT-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.81
Rot. Bonds8

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

2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 122180976) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID122180976
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1
InChIInChI=1S/C18H22BrNO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3
InChIKeyNFOSUSKGYPPAMT-UHFFFAOYSA-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 ≤ 500380.28
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-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine (CID 122180976) is 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1.
What is the InChIKey of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is NFOSUSKGYPPAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-21-15-6-4-5-13(9-15)12-20-8-7-14-10-18(23-3)16(19)11-17(14)22-2/h4-6,9-11,20H,7-8,12H2,1-3H3.
What are the key properties of 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 380.28 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-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 122180976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).