2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid

C23H22ClNO3 — CID 121347503

IUPAC2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1Cl
InChIInChI=1S/C23H22ClNO3/c1-15(25)19-9-5-10-20(23(19)24)17-8-4-6-16(12-17)14-28-21-11-3-2-7-18(21)13-22(26)27/h2-12,15H,13-14,25H2,1H3,(H,26,27)
InChIKeyQNCZHSAJKIIAJG-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.23
Rot. Bonds7

About 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid (PubChem CID 121347503) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
PubChem CID121347503
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1Cl
InChIInChI=1S/C23H22ClNO3/c1-15(25)19-9-5-10-20(23(19)24)17-8-4-6-16(12-17)14-28-21-11-3-2-7-18(21)13-22(26)27/h2-12,15H,13-14,25H2,1H3,(H,26,27)
InChIKeyQNCZHSAJKIIAJG-UHFFFAOYSA-N
XLogP5.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
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
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid
CID 121347431
2-[2-[[2-[(1R)-1-aminoethyl]phenoxy]methyl]phenyl]acetic acid
CID 115461339
(1S)-1-[2-[(3-chlorophenyl)methoxy]phenyl]ethanamine
CID 78936371
(1R)-1-[2-[(3-chlorophenyl)methoxy]phenyl]ethanamine
CID 63367090
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
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 144778291
2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 121379610
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid (CID 121347503) is 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid is CC(N)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1Cl.
What is the InChIKey of 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid?
The InChIKey is QNCZHSAJKIIAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-15(25)19-9-5-10-20(23(19)24)17-8-4-6-16(12-17)14-28-21-11-3-2-7-18(21)13-22(26)27/h2-12,15H,13-14,25H2,1H3,(H,26,27).
What are the key properties of 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 395.89 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).