1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine

C22H22FNO2 — CID 141438069

IUPAC1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine
SMILESCOc1cc(COc2ccccc2)cc(-c2cccc(C(C)N)c2F)c1
InChIInChI=1S/C22H22FNO2/c1-15(24)20-9-6-10-21(22(20)23)17-11-16(12-19(13-17)25-2)14-26-18-7-4-3-5-8-18/h3-13,15H,14,24H2,1-2H3
InChIKeyRQTWPWSTALAFTB-UHFFFAOYSA-N
MW351.42 g/mol
LogP5.10
Rot. Bonds6

About 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine

1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine (PubChem CID 141438069) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine
PubChem CID141438069
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine
SMILESCOc1cc(COc2ccccc2)cc(-c2cccc(C(C)N)c2F)c1
InChIInChI=1S/C22H22FNO2/c1-15(24)20-9-6-10-21(22(20)23)17-11-16(12-19(13-17)25-2)14-26-18-7-4-3-5-8-18/h3-13,15H,14,24H2,1-2H3
InChIKeyRQTWPWSTALAFTB-UHFFFAOYSA-N
XLogP5.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
CID 121347490
(1R)-1-[2-fluoro-4-[(3-methoxyphenyl)methoxy]phenyl]ethanamine
CID 107718291
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
CID 121347488
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
CID 123891587
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
1-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]ethanamine
CID 174674361
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]propan-1-ol
CID 110185097
1-[2-fluoro-6-[(3-methoxyphenyl)methoxy]phenyl]ethanamine
CID 43188969
2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol
CID 144778141
1-methoxy-3-[(2-propan-2-ylphenoxy)methyl]benzene
CID 60627362

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine?
The IUPAC name of 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine (CID 141438069) is 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine.
What is the SMILES notation for 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine?
The canonical SMILES for 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine is COc1cc(COc2ccccc2)cc(-c2cccc(C(C)N)c2F)c1.
What is the InChIKey of 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine?
The InChIKey is RQTWPWSTALAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-15(24)20-9-6-10-21(22(20)23)17-11-16(12-19(13-17)25-2)14-26-18-7-4-3-5-8-18/h3-13,15H,14,24H2,1-2H3.
What are the key properties of 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine?
1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine has a molecular weight of 351.42 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine is sourced from PubChem (CID 141438069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).