N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine

C23H22Cl2FNO2 — CID 4719683

IUPACN-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESCOc1cc(CNCCc2ccccc2F)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2FNO2/c1-28-23-13-16(14-27-11-10-18-4-2-3-5-21(18)26)7-9-22(23)29-15-17-6-8-19(24)20(25)12-17/h2-9,12-13,27H,10-11,14-15H2,1H3
InChIKeyJLZOFUDSAPIZLB-UHFFFAOYSA-N
MW434.34 g/mol
LogP6.05
Rot. Bonds9

About N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine

N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 4719683) has the molecular formula C23H22Cl2FNO2 and a molecular weight of 434.34 g/mol. Its IUPAC name is N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID4719683
Molecular FormulaC23H22Cl2FNO2
Molecular Weight434.34 g/mol
Exact Mass433.10
IUPAC NameN-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESCOc1cc(CNCCc2ccccc2F)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2FNO2/c1-28-23-13-16(14-27-11-10-18-4-2-3-5-21(18)26)7-9-22(23)29-15-17-6-8-19(24)20(25)12-17/h2-9,12-13,27H,10-11,14-15H2,1H3
InChIKeyJLZOFUDSAPIZLB-UHFFFAOYSA-N
XLogP6.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 56.05
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-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4722411
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17294158
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 11948806
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17056891
2-(2-fluorophenyl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17294152
2-(2,4-dichlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17209792
2-(4-chlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208614
N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
CID 17289780
2-(2-fluorophenyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4723262
N'-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4722426
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718670
N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720357

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine (CID 4719683) is N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine is COc1cc(CNCCc2ccccc2F)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is JLZOFUDSAPIZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FNO2/c1-28-23-13-16(14-27-11-10-18-4-2-3-5-21(18)26)7-9-22(23)29-15-17-6-8-19(24)20(25)12-17/h2-9,12-13,27H,10-11,14-15H2,1H3.
What are the key properties of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 434.34 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 4719683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).