N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline

C24H25ClFNO2 — CID 126125349

IUPACN-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
SMILESCCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C24H25ClFNO2/c1-4-28-23-13-19(14-27-22-10-5-7-16(2)17(22)3)12-21(25)24(23)29-15-18-8-6-9-20(26)11-18/h5-13,27H,4,14-15H2,1-3H3
InChIKeyQJXNXZVSADFCBO-UHFFFAOYSA-N
MW413.92 g/mol
LogP6.69
Rot. Bonds8

About N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline

N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline (PubChem CID 126125349) has the molecular formula C24H25ClFNO2 and a molecular weight of 413.92 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
PubChem CID126125349
Molecular FormulaC24H25ClFNO2
Molecular Weight413.92 g/mol
Exact Mass413.16
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
SMILESCCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C24H25ClFNO2/c1-4-28-23-13-19(14-27-22-10-5-7-16(2)17(22)3)12-21(25)24(23)29-15-18-8-6-9-20(26)11-18/h5-13,27H,4,14-15H2,1-3H3
InChIKeyQJXNXZVSADFCBO-UHFFFAOYSA-N
XLogP6.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126181103
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 70790014
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
N-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126127818
3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
CID 126117260
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylaniline
CID 126120424
3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 126123769
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735
3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 4555271
N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
CID 126124007
5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
CID 54865430

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline (CID 126125349) is N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline is CCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1OCc1cccc(F)c1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
The InChIKey is QJXNXZVSADFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO2/c1-4-28-23-13-19(14-27-22-10-5-7-16(2)17(22)3)12-21(25)24(23)29-15-18-8-6-9-20(26)11-18/h5-13,27H,4,14-15H2,1-3H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline?
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline has a molecular weight of 413.92 g/mol, XLogP of 6.69, 8 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-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126125349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).