2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid

C16H25NO3 — CID 43468670

IUPAC2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
SMILESCc1ccc(OCCCNC(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C16H25NO3/c1-11(2)15(16(18)19)17-8-5-9-20-14-7-6-12(3)13(4)10-14/h6-7,10-11,15,17H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyKXKMGEXKMMGYAG-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.77
Rot. Bonds8

About 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid

2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid (PubChem CID 43468670) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
PubChem CID43468670
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
SMILESCc1ccc(OCCCNC(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C16H25NO3/c1-11(2)15(16(18)19)17-8-5-9-20-14-7-6-12(3)13(4)10-14/h6-7,10-11,15,17H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyKXKMGEXKMMGYAG-UHFFFAOYSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.77
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

(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
CID 122100137
2-[3-(3,5-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468764
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
CID 43355237
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390
N-[2-(3,4-dimethylphenoxy)ethyl]-2-phenoxypropanamide
CID 133210994
2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
CID 119358257
N-[2-(3,4-dimethylphenoxy)ethyl]-2-ethylbutanamide
CID 113101021
N-[2-(3,4-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865858
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid (CID 43468670) is 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid is Cc1ccc(OCCCNC(C(=O)O)C(C)C)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid?
The InChIKey is KXKMGEXKMMGYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)15(16(18)19)17-8-5-9-20-14-7-6-12(3)13(4)10-14/h6-7,10-11,15,17H,5,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid?
2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).