3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid

C16H25NO4 — CID 84758632

IUPAC3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
SMILESCOCCN(CCOC)Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H25NO4/c1-20-11-9-17(10-12-21-2)13-15-5-3-14(4-6-15)7-8-16(18)19/h3-6H,7-13H2,1-2H3,(H,18,19)
InChIKeyYXQNRWXAQIUVGK-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.80
Rot. Bonds11

About 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid

3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid (PubChem CID 84758632) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
PubChem CID84758632
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
SMILESCOCCN(CCOC)Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H25NO4/c1-20-11-9-17(10-12-21-2)13-15-5-3-14(4-6-15)7-8-16(18)19/h3-6H,7-13H2,1-2H3,(H,18,19)
InChIKeyYXQNRWXAQIUVGK-UHFFFAOYSA-N
XLogP1.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
2-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 54968853
2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39379496
methyl 3-[(4-ethylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78983733
2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105346010
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
N-[[4-(aminomethyl)phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 39149176
methyl 4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]benzoate
CID 61035373
[4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]phenyl]methanol
CID 112631210
3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
CID 28760119
2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-(2-methoxyethyl)amino]acetic acid
CID 65067251
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid (CID 84758632) is 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid is COCCN(CCOC)Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is YXQNRWXAQIUVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-20-11-9-17(10-12-21-2)13-15-5-3-14(4-6-15)7-8-16(18)19/h3-6H,7-13H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid?
3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 295.38 g/mol, XLogP of 1.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 84758632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).