3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid

C14H21NO3 — CID 43466285

IUPAC3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
SMILESCc1cc(C)cc(OCCCNCCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-11-8-12(2)10-13(9-11)18-7-3-5-15-6-4-14(16)17/h8-10,15H,3-7H2,1-2H3,(H,16,17)
InChIKeyOALDLWYXUULJMD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds8

About 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid

3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid (PubChem CID 43466285) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
PubChem CID43466285
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
SMILESCc1cc(C)cc(OCCCNCCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-11-8-12(2)10-13(9-11)18-7-3-5-15-6-4-14(16)17/h8-10,15H,3-7H2,1-2H3,(H,16,17)
InChIKeyOALDLWYXUULJMD-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.14
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-(3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 28878857
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
CID 82129666
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
3-[2-(4-ethoxyphenoxy)ethylamino]propanoic acid
CID 43386866
2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid
CID 154867059
3-(3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010528
3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid
CID 60833997
2-[3-(3,5-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468764
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-hydroxypropyl)urea
CID 110904066
1-butyl-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112973945
5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
CID 102453718

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid?
The IUPAC name of 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid (CID 43466285) is 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid?
The canonical SMILES for 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid is Cc1cc(C)cc(OCCCNCCC(=O)O)c1.
What is the InChIKey of 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid?
The InChIKey is OALDLWYXUULJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-8-12(2)10-13(9-11)18-7-3-5-15-6-4-14(16)17/h8-10,15H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid?
3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid is sourced from PubChem (CID 43466285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).