N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine

C23H23ClFNO2 — CID 4718394

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCCOc1cc(CNCc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFNO2/c1-2-27-23-13-19(15-26-14-17-5-10-21(25)11-6-17)7-12-22(23)28-16-18-3-8-20(24)9-4-18/h3-13,26H,2,14-16H2,1H3
InChIKeyBJKNNSSSSYIQOI-UHFFFAOYSA-N
MW399.89 g/mol
LogP5.75
Rot. Bonds9

About N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 4718394) has the molecular formula C23H23ClFNO2 and a molecular weight of 399.89 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
PubChem CID4718394
Molecular FormulaC23H23ClFNO2
Molecular Weight399.89 g/mol
Exact Mass399.14
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCCOc1cc(CNCc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFNO2/c1-2-27-23-13-19(15-26-14-17-5-10-21(25)11-6-17)7-12-22(23)28-16-18-3-8-20(24)9-4-18/h3-13,26H,2,14-16H2,1H3
InChIKeyBJKNNSSSSYIQOI-UHFFFAOYSA-N
XLogP5.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718391
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292580
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716154
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294947
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720435
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 107686830

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine (CID 4718394) is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine is CCOc1cc(CNCc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is BJKNNSSSSYIQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO2/c1-2-27-23-13-19(15-26-14-17-5-10-21(25)11-6-17)7-12-22(23)28-16-18-3-8-20(24)9-4-18/h3-13,26H,2,14-16H2,1H3.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 399.89 g/mol, XLogP of 5.75, 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-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 4718394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).