4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid

C14H21NO3 — CID 112511871

IUPAC4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
SMILESCOc1ccc(C(C)C)cc1C(N)CCC(=O)O
InChIInChI=1S/C14H21NO3/c1-9(2)10-4-6-13(18-3)11(8-10)12(15)5-7-14(16)17/h4,6,8-9,12H,5,7,15H2,1-3H3,(H,16,17)
InChIKeyXIHVIUWVQOTCGH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.68
Rot. Bonds6

About 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid

4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid (PubChem CID 112511871) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
PubChem CID112511871
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
SMILESCOc1ccc(C(C)C)cc1C(N)CCC(=O)O
InChIInChI=1S/C14H21NO3/c1-9(2)10-4-6-13(18-3)11(8-10)12(15)5-7-14(16)17/h4,6,8-9,12H,5,7,15H2,1-3H3,(H,16,17)
InChIKeyXIHVIUWVQOTCGH-UHFFFAOYSA-N
XLogP2.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-4-methylpentan-1-amine
CID 171216479
(1S)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-amine;hydrochloride
CID 171236084
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
CID 116940203
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)hexan-1-amine
CID 171216454
5-amino-5-(4-methoxy-3-propan-2-ylphenyl)pentan-2-one
CID 116940680
1-(2-methoxy-5-propan-2-ylphenyl)-3-methylsulfanylpropan-1-amine
CID 116831508
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171216456

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid (CID 112511871) is 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid is COc1ccc(C(C)C)cc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The InChIKey is XIHVIUWVQOTCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)10-4-6-13(18-3)11(8-10)12(15)5-7-14(16)17/h4,6,8-9,12H,5,7,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid?
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 112511871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).