N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride

C25H28BrCl2NO3 — CID 17207246

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C25H27BrClNO3.ClH/c1-3-30-24-15-18(16-28-13-12-19-8-5-7-11-23(19)29-2)14-21(26)25(24)31-17-20-9-4-6-10-22(20)27;/h4-11,14-15,28H,3,12-13,16-17H2,1-2H3;1H
InChIKeyXKNWCZDLMFOGMN-UHFFFAOYSA-N
MW541.31 g/mol
LogP6.84
Rot. Bonds11

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17207246) has the molecular formula C25H28BrCl2NO3 and a molecular weight of 541.31 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17207246
Molecular FormulaC25H28BrCl2NO3
Molecular Weight541.31 g/mol
Exact Mass539.06
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C25H27BrClNO3.ClH/c1-3-30-24-15-18(16-28-13-12-19-8-5-7-11-23(19)29-2)14-21(26)25(24)31-17-20-9-4-6-10-22(20)27;/h4-11,14-15,28H,3,12-13,16-17H2,1-2H3;1H
InChIKeyXKNWCZDLMFOGMN-UHFFFAOYSA-N
XLogP6.84
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.31
LogP ≤ 56.84
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-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207346
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207465
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208159
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
CID 4717931
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride (CID 17207246) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride is CCOc1cc(CNCCc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is XKNWCZDLMFOGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClNO3.ClH/c1-3-30-24-15-18(16-28-13-12-19-8-5-7-11-23(19)29-2)14-21(26)25(24)31-17-20-9-4-6-10-22(20)27;/h4-11,14-15,28H,3,12-13,16-17H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 541.31 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17207246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).