3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline

C22H21F2NO2 — CID 175236029

IUPAC3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(OCCc2ccc(F)c(F)c2)c2cccc(N)c2)cc1
InChIInChI=1S/C22H21F2NO2/c1-26-19-8-6-16(7-9-19)22(17-3-2-4-18(25)14-17)27-12-11-15-5-10-20(23)21(24)13-15/h2-10,13-14,22H,11-12,25H2,1H3
InChIKeyOWXADYJDCSCSID-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.90
Rot. Bonds7

About 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline

3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline (PubChem CID 175236029) has the molecular formula C22H21F2NO2 and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline
PubChem CID175236029
Molecular FormulaC22H21F2NO2
Molecular Weight369.41 g/mol
Exact Mass369.15
IUPAC Name3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(OCCc2ccc(F)c(F)c2)c2cccc(N)c2)cc1
InChIInChI=1S/C22H21F2NO2/c1-26-19-8-6-16(7-9-19)22(17-3-2-4-18(25)14-17)27-12-11-15-5-10-20(23)21(24)13-15/h2-10,13-14,22H,11-12,25H2,1H3
InChIKeyOWXADYJDCSCSID-UHFFFAOYSA-N
XLogP4.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,2-difluoro-4-(2-methoxyethyl)benzene
CID 18372069
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371436
2-[(4-methoxyphenyl)-phenylmethoxy]ethanol
CID 54566814
(3,4-difluorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 61099736
(4-methoxyphenyl)-(3-propylphenyl)methanol
CID 116542361
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 65444980
4-[(1R)-2-(3,4-difluorophenyl)-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-amine
CID 58955604
3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
CID 18347046
2-[(4-methoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 10669
2-(3-aminophenyl)-N-[(3,4-difluorophenyl)methyl]propanamide
CID 106591266
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
(1S)-N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline (CID 175236029) is 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline is COc1ccc(C(OCCc2ccc(F)c(F)c2)c2cccc(N)c2)cc1.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline?
The InChIKey is OWXADYJDCSCSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO2/c1-26-19-8-6-16(7-9-19)22(17-3-2-4-18(25)14-17)27-12-11-15-5-10-20(23)21(24)13-15/h2-10,13-14,22H,11-12,25H2,1H3.
What are the key properties of 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline?
3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline has a molecular weight of 369.41 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)ethoxy-(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 175236029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).