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

C17H19BrFNO2 — CID 2163853

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCOc1cc(Br)c(CNCCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H19BrFNO2/c1-21-16-9-13(15(18)10-17(16)22-2)11-20-8-7-12-3-5-14(19)6-4-12/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyXYJVFEGQASYIEC-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.94
Rot. Bonds7

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

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 2163853) has the molecular formula C17H19BrFNO2 and a molecular weight of 368.25 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID2163853
Molecular FormulaC17H19BrFNO2
Molecular Weight368.25 g/mol
Exact Mass367.06
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCOc1cc(Br)c(CNCCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H19BrFNO2/c1-21-16-9-13(15(18)10-17(16)22-2)11-20-8-7-12-3-5-14(19)6-4-12/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyXYJVFEGQASYIEC-UHFFFAOYSA-N
XLogP3.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 2250212
2-Br-4,5-DMPEA
CID 820370
2-(1,3-benzodioxol-5-yl)-N-(5-bromo-2-methoxybenzyl)ethanamine
CID 1723436
1-(2-Bromo-4,5-dimethoxybenzyl)-4-methyl-1,4-diazepane
CID 2845240
2-{5-Bromo-4-[(butylamino)methyl]-2-methoxyphenoxy}acetamide
CID 1817942
2-{5-Bromo-2-ethoxy-4-[(propylamino)methyl]phenoxy}acetamide
CID 2240591
N-[2-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]cyclopentanamine hydrochloride
CID 2959620
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-phenylethanamine hydrochloride
CID 2962427
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
CID 122180970
N-(2-Bromo-5-hydroxy-4-methoxybenzyl)-N-(2-(4-hydroxyphenyl)ethyl)formamide
CID 10883406
25B-Nbf
CID 125181239
4-(2-(((6-Bromo-1,3-benzodioxol-5-yl)methyl)amino)ethyl)phenol
CID 290548

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine (CID 2163853) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine is COc1cc(Br)c(CNCCc2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is XYJVFEGQASYIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO2/c1-21-16-9-13(15(18)10-17(16)22-2)11-20-8-7-12-3-5-14(19)6-4-12/h3-6,9-10,20H,7-8,11H2,1-2H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 368.25 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 2163853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).