4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid

C16H25NO3 — CID 122127156

IUPAC4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid
SMILESCOc1ccc(C(C)CNCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO3/c1-12(13-5-7-14(20-4)8-6-13)11-17-10-9-16(2,3)15(18)19/h5-8,12,17H,9-11H2,1-4H3,(H,18,19)
InChIKeyPTLURNJDGYOMNX-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.89
Rot. Bonds8

About 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid

4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127156) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid
PubChem CID122127156
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid
SMILESCOc1ccc(C(C)CNCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO3/c1-12(13-5-7-14(20-4)8-6-13)11-17-10-9-16(2,3)15(18)19/h5-8,12,17H,9-11H2,1-4H3,(H,18,19)
InChIKeyPTLURNJDGYOMNX-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid
CID 122084441
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366
(2R)-2-[2-(4-methoxyphenyl)propylamino]-2-phenylacetic acid
CID 122038070
2,2-dimethyl-3-(2-phenylpropylamino)propanoic acid
CID 104591356
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310
2-[2-(4-methoxyphenyl)propylamino]hexanoic acid
CID 122039668
methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
(3S)-3-[[(2S)-2-(4-methoxyphenyl)propyl]amino]-2,2-dimethyl-3-phenylpropan-1-ol
CID 124743198
2-(4-methoxyphenyl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 78687555
3-[2-(4-methoxyphenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81368174

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid (CID 122127156) is 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid is COc1ccc(C(C)CNCCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid?
The InChIKey is PTLURNJDGYOMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(13-5-7-14(20-4)8-6-13)11-17-10-9-16(2,3)15(18)19/h5-8,12,17H,9-11H2,1-4H3,(H,18,19).
What are the key properties of 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid?
4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).