3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid

C19H23NO4 — CID 11823669

IUPAC3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
SMILESCN(CCCOc1ccc(Oc2ccccc2)cc1)CCC(=O)O
InChIInChI=1S/C19H23NO4/c1-20(14-12-19(21)22)13-5-15-23-16-8-10-18(11-9-16)24-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,21,22)
InChIKeyBBXJXVCJDVUXLK-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.65
Rot. Bonds10

About 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid

3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid (PubChem CID 11823669) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
PubChem CID11823669
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
SMILESCN(CCCOc1ccc(Oc2ccccc2)cc1)CCC(=O)O
InChIInChI=1S/C19H23NO4/c1-20(14-12-19(21)22)13-5-15-23-16-8-10-18(11-9-16)24-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,21,22)
InChIKeyBBXJXVCJDVUXLK-UHFFFAOYSA-N
XLogP3.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
3-[methyl(3-naphthalen-2-yloxypropyl)amino]propanoic acid
CID 82224138
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
N-(5-methyl-1,2-oxazol-3-yl)-3-[methyl(3-phenoxypropyl)amino]propanamide
CID 37119026
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 87013054
ethyl 3-[3-(4-benzylphenoxy)propyl-methylamino]propanoate
CID 11089571
3-phenoxy-N-(4-phenoxyphenyl)propanamide
CID 108795457
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid (CID 11823669) is 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid is CN(CCCOc1ccc(Oc2ccccc2)cc1)CCC(=O)O.
What is the InChIKey of 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid?
The InChIKey is BBXJXVCJDVUXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-20(14-12-19(21)22)13-5-15-23-16-8-10-18(11-9-16)24-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,21,22).
What are the key properties of 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid?
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid is sourced from PubChem (CID 11823669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).