3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline

C23H23ClFNO2 — CID 126118405

IUPAC3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCCOc1cc(CNc2cccc(Cl)c2C)ccc1OCc1ccccc1F
InChIInChI=1S/C23H23ClFNO2/c1-3-27-23-13-17(14-26-21-10-6-8-19(24)16(21)2)11-12-22(23)28-15-18-7-4-5-9-20(18)25/h4-13,26H,3,14-15H2,1-2H3
InChIKeyBTIRBXCFAJHNDZ-UHFFFAOYSA-N
MW399.89 g/mol
LogP6.38
Rot. Bonds8

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

3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline (PubChem CID 126118405) has the molecular formula C23H23ClFNO2 and a molecular weight of 399.89 g/mol. Its IUPAC name is 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
PubChem CID126118405
Molecular FormulaC23H23ClFNO2
Molecular Weight399.89 g/mol
Exact Mass399.14
IUPAC Name3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCCOc1cc(CNc2cccc(Cl)c2C)ccc1OCc1ccccc1F
InChIInChI=1S/C23H23ClFNO2/c1-3-27-23-13-17(14-26-21-10-6-8-19(24)16(21)2)11-12-22(23)28-15-18-7-4-5-9-20(18)25/h4-13,26H,3,14-15H2,1-2H3
InChIKeyBTIRBXCFAJHNDZ-UHFFFAOYSA-N
XLogP6.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylaniline
CID 126125649
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126118437
3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
CID 126117260
3-chloro-N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123855
1-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylhydrazine
CID 169385385
3-chloro-N-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126119400
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126126202
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126119858
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylaniline
CID 63419437
N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
CID 17289780

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline (CID 126118405) is 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline is CCOc1cc(CNc2cccc(Cl)c2C)ccc1OCc1ccccc1F.
What is the InChIKey of 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The InChIKey is BTIRBXCFAJHNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO2/c1-3-27-23-13-17(14-26-21-10-6-8-19(24)16(21)2)11-12-22(23)28-15-18-7-4-5-9-20(18)25/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline has a molecular weight of 399.89 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126118405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).