N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine

C21H28BrNO3 — CID 66533900

IUPACN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCCCOc1cc(Br)c(CNCCc2ccccc2OC)cc1OCC
InChIInChI=1S/C21H28BrNO3/c1-4-12-26-21-14-18(22)17(13-20(21)25-5-2)15-23-11-10-16-8-6-7-9-19(16)24-3/h6-9,13-14,23H,4-5,10-12,15H2,1-3H3
InChIKeyOGIMELQZRIACIQ-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.98
Rot. Bonds11

About N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine

N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine (PubChem CID 66533900) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
PubChem CID66533900
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC NameN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCCCOc1cc(Br)c(CNCCc2ccccc2OC)cc1OCC
InChIInChI=1S/C21H28BrNO3/c1-4-12-26-21-14-18(22)17(13-20(21)25-5-2)15-23-11-10-16-8-6-7-9-19(16)24-3/h6-9,13-14,23H,4-5,10-12,15H2,1-3H3
InChIKeyOGIMELQZRIACIQ-UHFFFAOYSA-N
XLogP4.98
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.98
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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Related Compounds

N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66532263
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533485
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66533927
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 2960172
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207346
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538759
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine (CID 66533900) is N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine is CCCOc1cc(Br)c(CNCCc2ccccc2OC)cc1OCC.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The InChIKey is OGIMELQZRIACIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO3/c1-4-12-26-21-14-18(22)17(13-20(21)25-5-2)15-23-11-10-16-8-6-7-9-19(16)24-3/h6-9,13-14,23H,4-5,10-12,15H2,1-3H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine has a molecular weight of 422.36 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 66533900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).