3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid

C19H23NO3 — CID 23121480

IUPAC3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CCOc2cccc(CNCCC(=O)O)c2)cc1
InChIInChI=1S/C19H23NO3/c1-15-5-7-16(8-6-15)10-12-23-18-4-2-3-17(13-18)14-20-11-9-19(21)22/h2-8,13,20H,9-12,14H2,1H3,(H,21,22)
InChIKeyQODRJSHFUOUKRN-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.18
Rot. Bonds9

About 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid

3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid (PubChem CID 23121480) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
PubChem CID23121480
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CCOc2cccc(CNCCC(=O)O)c2)cc1
InChIInChI=1S/C19H23NO3/c1-15-5-7-16(8-6-15)10-12-23-18-4-2-3-17(13-18)14-20-11-9-19(21)22/h2-8,13,20H,9-12,14H2,1H3,(H,21,22)
InChIKeyQODRJSHFUOUKRN-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17055075
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274
1-(4-tert-butylphenyl)-N-[[3-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54804574

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid (CID 23121480) is 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid is Cc1ccc(CCOc2cccc(CNCCC(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid?
The InChIKey is QODRJSHFUOUKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-15-5-7-16(8-6-15)10-12-23-18-4-2-3-17(13-18)14-20-11-9-19(21)22/h2-8,13,20H,9-12,14H2,1H3,(H,21,22).
What are the key properties of 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid?
3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 23121480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).