3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid

C19H23NO3 — CID 122044223

IUPAC3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
SMILESCCCOc1cccc(CNc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C19H23NO3/c1-2-11-23-18-8-4-6-16(13-18)14-20-17-7-3-5-15(12-17)9-10-19(21)22/h3-8,12-13,20H,2,9-11,14H2,1H3,(H,21,22)
InChIKeyFTXHYYKIKWNGPC-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.10
Rot. Bonds9

About 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid

3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid (PubChem CID 122044223) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
PubChem CID122044223
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
SMILESCCCOc1cccc(CNc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C19H23NO3/c1-2-11-23-18-8-4-6-16(13-18)14-20-17-7-3-5-15(12-17)9-10-19(21)22/h3-8,12-13,20H,2,9-11,14H2,1H3,(H,21,22)
InChIKeyFTXHYYKIKWNGPC-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-propoxyphenyl)methylamino]benzamide
CID 61016518
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
3-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360349
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid (CID 122044223) is 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid is CCCOc1cccc(CNc2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is FTXHYYKIKWNGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-11-23-18-8-4-6-16(13-18)14-20-17-7-3-5-15(12-17)9-10-19(21)22/h3-8,12-13,20H,2,9-11,14H2,1H3,(H,21,22).
What are the key properties of 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid?
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).