N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride

C23H24Cl2FNO2 — CID 17289921

IUPACN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccccc1F.Cl
InChIInChI=1S/C23H23ClFNO2.ClH/c1-27-22-14-18(15-26-12-11-17-7-3-2-4-8-17)13-20(24)23(22)28-16-19-9-5-6-10-21(19)25;/h2-10,13-14,26H,11-12,15-16H2,1H3;1H
InChIKeyOCBKKVDBXPMSFJ-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.82
Rot. Bonds9

About N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride

N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride (PubChem CID 17289921) has the molecular formula C23H24Cl2FNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
PubChem CID17289921
Molecular FormulaC23H24Cl2FNO2
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccccc1F.Cl
InChIInChI=1S/C23H23ClFNO2.ClH/c1-27-22-14-18(15-26-12-11-17-7-3-2-4-8-17)13-20(24)23(22)28-16-19-9-5-6-10-21(19)25;/h2-10,13-14,26H,11-12,15-16H2,1H3;1H
InChIKeyOCBKKVDBXPMSFJ-UHFFFAOYSA-N
XLogP5.82
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 ≤ 55.82
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-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293113
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718670
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291337
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215079
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526025
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207288

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride (CID 17289921) is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride is COc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccccc1F.Cl.
What is the InChIKey of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is OCBKKVDBXPMSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO2.ClH/c1-27-22-14-18(15-26-12-11-17-7-3-2-4-8-17)13-20(24)23(22)28-16-19-9-5-6-10-21(19)25;/h2-10,13-14,26H,11-12,15-16H2,1H3;1H.
What are the key properties of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 436.35 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 17289921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).