2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid

C25H28N2O3 — CID 144778291

IUPAC2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCC(C)Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H28N2O3/c1-17(2)27-23-12-19(11-22(13-23)20-8-5-6-18(10-20)15-26)16-30-24-9-4-3-7-21(24)14-25(28)29/h3-13,17,27H,14-16,26H2,1-2H3,(H,28,29)
InChIKeyKGUVRTHZSGFPFV-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.84
Rot. Bonds9

About 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 144778291) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID144778291
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCC(C)Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H28N2O3/c1-17(2)27-23-12-19(11-22(13-23)20-8-5-6-18(10-20)15-26)16-30-24-9-4-3-7-21(24)14-25(28)29/h3-13,17,27H,14-16,26H2,1-2H3,(H,28,29)
InChIKeyKGUVRTHZSGFPFV-UHFFFAOYSA-N
XLogP4.84
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
2-[2-[(1S)-1-[3-[3-(aminomethyl)phenyl]phenyl]ethoxy]phenyl]acetic acid
CID 125465818
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(ethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778103
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560496
2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetic acid
CID 139560373
CID 171558633
CID 171558633
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560953
2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
CID 121347503
2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560638
cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid
CID 167491666

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid (CID 144778291) is 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid is CC(C)Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CN)c2)c1.
What is the InChIKey of 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is KGUVRTHZSGFPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17(2)27-23-12-19(11-22(13-23)20-8-5-6-18(10-20)15-26)16-30-24-9-4-3-7-21(24)14-25(28)29/h3-13,17,27H,14-16,26H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 404.51 g/mol, XLogP of 4.84, 9 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)phenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 144778291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).