2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid

C21H28N2O4 — CID 70806398

IUPAC2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCN(C)c1cccc(OCCNCc2cccc(OC(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C21H28N2O4/c1-21(2,20(24)25)27-19-10-5-7-16(13-19)15-22-11-12-26-18-9-6-8-17(14-18)23(3)4/h5-10,13-14,22H,11-12,15H2,1-4H3,(H,24,25)
InChIKeyMXJFWIUOBGGKLZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.16
Rot. Bonds10

About 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 70806398) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID70806398
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCN(C)c1cccc(OCCNCc2cccc(OC(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C21H28N2O4/c1-21(2,20(24)25)27-19-10-5-7-16(13-19)15-22-11-12-26-18-9-6-8-17(14-18)23(3)4/h5-10,13-14,22H,11-12,15H2,1-4H3,(H,24,25)
InChIKeyMXJFWIUOBGGKLZ-UHFFFAOYSA-N
XLogP3.16
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-(4-methoxyphenoxy)ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806396
3-[3-[(2-methoxyethylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 63057423
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
N,N-dimethyl-3-[2-(pyridin-2-ylmethylamino)ethoxy]aniline
CID 62584977
3-[2-(3-ethylphenoxy)ethyl]-1-methyl-1-phenylurea
CID 112971905
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22761156
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
2-[(3-propoxyphenyl)methylamino]ethyl propanoate
CID 82532842
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid (CID 70806398) is 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid is CN(C)c1cccc(OCCNCc2cccc(OC(C)(C)C(=O)O)c2)c1.
What is the InChIKey of 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is MXJFWIUOBGGKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-21(2,20(24)25)27-19-10-5-7-16(13-19)15-22-11-12-26-18-9-6-8-17(14-18)23(3)4/h5-10,13-14,22H,11-12,15H2,1-4H3,(H,24,25).
What are the key properties of 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 372.47 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 70806398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).