N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride

C23H24Cl2FNO3 — CID 17332647

IUPACN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1ccc(CNCc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1.Cl
InChIInChI=1S/C23H23ClFNO3.ClH/c1-27-20-9-5-16(6-10-20)13-26-14-18-11-21(24)23(22(12-18)28-2)29-15-17-3-7-19(25)8-4-17;/h3-12,26H,13-15H2,1-2H3;1H
InChIKeyLREJXZIZXXDKQF-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.79
Rot. Bonds9

About N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride (PubChem CID 17332647) has the molecular formula C23H24Cl2FNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
PubChem CID17332647
Molecular FormulaC23H24Cl2FNO3
Molecular Weight452.35 g/mol
Exact Mass451.11
IUPAC NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1ccc(CNCc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1.Cl
InChIInChI=1S/C23H23ClFNO3.ClH/c1-27-20-9-5-16(6-10-20)13-26-14-18-11-21(24)23(22(12-18)28-2)29-15-17-3-7-19(25)8-4-17;/h3-12,26H,13-15H2,1-2H3;1H
InChIKeyLREJXZIZXXDKQF-UHFFFAOYSA-N
XLogP5.79
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17293099
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17055649
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
CID 21233350
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 17155955
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723997
1-chloro-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 28898530

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride (CID 17332647) is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride is COc1ccc(CNCc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1.Cl.
What is the InChIKey of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The InChIKey is LREJXZIZXXDKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3.ClH/c1-27-20-9-5-16(6-10-20)13-26-14-18-11-21(24)23(22(12-18)28-2)29-15-17-3-7-19(25)8-4-17;/h3-12,26H,13-15H2,1-2H3;1H.
What are the key properties of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride has a molecular weight of 452.35 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 17332647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).