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

C23H24Cl2FNO2 — CID 17293006

IUPACN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1ccccc1.Cl
InChIInChI=1S/C23H23ClFNO2.ClH/c1-2-27-22-13-19(15-26-14-17-8-10-20(25)11-9-17)12-21(24)23(22)28-16-18-6-4-3-5-7-18;/h3-13,26H,2,14-16H2,1H3;1H
InChIKeyPUMDRFDCWLDYHC-UHFFFAOYSA-N
MW436.35 g/mol
LogP6.17
Rot. Bonds9

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

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride (PubChem CID 17293006) has the molecular formula C23H24Cl2FNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
PubChem CID17293006
Molecular FormulaC23H24Cl2FNO2
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1ccccc1.Cl
InChIInChI=1S/C23H23ClFNO2.ClH/c1-2-27-22-13-19(15-26-14-17-8-10-20(25)11-9-17)12-21(24)23(22)28-16-18-6-4-3-5-7-18;/h3-13,26H,2,14-16H2,1H3;1H
InChIKeyPUMDRFDCWLDYHC-UHFFFAOYSA-N
XLogP6.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17295331
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291328
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720819
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718644

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride (CID 17293006) is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride is CCOc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride?
The InChIKey is PUMDRFDCWLDYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO2.ClH/c1-2-27-22-13-19(15-26-14-17-8-10-20(25)11-9-17)12-21(24)23(22)28-16-18-6-4-3-5-7-18;/h3-13,26H,2,14-16H2,1H3;1H.
What are the key properties of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride?
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride has a molecular weight of 436.35 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride is sourced from PubChem (CID 17293006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).