2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid

C26H27FN2O3 — CID 144778292

IUPAC2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(CNC3CC3)cc(COc3ccccc3CC(=O)O)c2)c1F
InChIInChI=1S/C26H27FN2O3/c27-26-20(14-28)5-3-6-23(26)21-11-17(15-29-22-8-9-22)10-18(12-21)16-32-24-7-2-1-4-19(24)13-25(30)31/h1-7,10-12,22,29H,8-9,13-16,28H2,(H,30,31)
InChIKeySKFODXXFUGPKRH-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.41
Rot. Bonds10

About 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid (PubChem CID 144778292) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
PubChem CID144778292
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(CNC3CC3)cc(COc3ccccc3CC(=O)O)c2)c1F
InChIInChI=1S/C26H27FN2O3/c27-26-20(14-28)5-3-6-23(26)21-11-17(15-29-22-8-9-22)10-18(12-21)16-32-24-7-2-1-4-19(24)13-25(30)31/h1-7,10-12,22,29H,8-9,13-16,28H2,(H,30,31)
InChIKeySKFODXXFUGPKRH-UHFFFAOYSA-N
XLogP4.41
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
CID 144778130
2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
CID 121379553
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778227
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetic acid
CID 156570071
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778200
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
CID 123891587
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-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
CID 121347488
2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560903

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid (CID 144778292) is 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(CNC3CC3)cc(COc3ccccc3CC(=O)O)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid?
The InChIKey is SKFODXXFUGPKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c27-26-20(14-28)5-3-6-23(26)21-11-17(15-29-22-8-9-22)10-18(12-21)16-32-24-7-2-1-4-19(24)13-25(30)31/h1-7,10-12,22,29H,8-9,13-16,28H2,(H,30,31).
What are the key properties of 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 434.51 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 144778292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).