N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride

C23H25Cl2NO2 — CID 17289851

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C23H24ClNO2.ClH/c1-26-23-15-20(16-25-14-13-18-5-3-2-4-6-18)9-12-22(23)27-17-19-7-10-21(24)11-8-19;/h2-12,15,25H,13-14,16-17H2,1H3;1H
InChIKeyKWYFPVLLAPSWAC-UHFFFAOYSA-N
MW418.36 g/mol
LogP5.68
Rot. Bonds9

About N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride (PubChem CID 17289851) has the molecular formula C23H25Cl2NO2 and a molecular weight of 418.36 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
PubChem CID17289851
Molecular FormulaC23H25Cl2NO2
Molecular Weight418.36 g/mol
Exact Mass417.13
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C23H24ClNO2.ClH/c1-26-23-15-20(16-25-14-13-18-5-3-2-4-6-18)9-12-22(23)27-17-19-7-10-21(24)11-8-19;/h2-12,15,25H,13-14,16-17H2,1H3;1H
InChIKeyKWYFPVLLAPSWAC-UHFFFAOYSA-N
XLogP5.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 55.68
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

2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
2-(4-chlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208614
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294648
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17294158
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4722411

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride (CID 17289851) is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride is COc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is KWYFPVLLAPSWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO2.ClH/c1-26-23-15-20(16-25-14-13-18-5-3-2-4-6-18)9-12-22(23)27-17-19-7-10-21(24)11-8-19;/h2-12,15,25H,13-14,16-17H2,1H3;1H.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 418.36 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 17289851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).