N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride

C18H23BrClNO2 — CID 17292071

IUPACN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2)cc(Br)c1OC.Cl
InChIInChI=1S/C18H22BrNO2.ClH/c1-3-22-17-12-15(11-16(19)18(17)21-2)13-20-10-9-14-7-5-4-6-8-14;/h4-8,11-12,20H,3,9-10,13H2,1-2H3;1H
InChIKeyROZWZCPAAZDPGT-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.61
Rot. Bonds8

About N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride

N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride (PubChem CID 17292071) has the molecular formula C18H23BrClNO2 and a molecular weight of 400.74 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
PubChem CID17292071
Molecular FormulaC18H23BrClNO2
Molecular Weight400.74 g/mol
Exact Mass399.06
IUPAC NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2)cc(Br)c1OC.Cl
InChIInChI=1S/C18H22BrNO2.ClH/c1-3-22-17-12-15(11-16(19)18(17)21-2)13-20-10-9-14-7-5-4-6-8-14;/h4-8,11-12,20H,3,9-10,13H2,1-2H3;1H
InChIKeyROZWZCPAAZDPGT-UHFFFAOYSA-N
XLogP4.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.61
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-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207346
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766
N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride
CID 2982533
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17158148
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17055364
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17292601
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 4717383
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718456
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride (CID 17292071) is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride is CCOc1cc(CNCCc2ccccc2)cc(Br)c1OC.Cl.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is ROZWZCPAAZDPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2.ClH/c1-3-22-17-12-15(11-16(19)18(17)21-2)13-20-10-9-14-7-5-4-6-8-14;/h4-8,11-12,20H,3,9-10,13H2,1-2H3;1H.
What are the key properties of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride?
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 400.74 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 17292071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).