4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid

C13H19NO2 — CID 116938367

IUPAC4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
SMILESCc1ccc(C)c(C(N)CC(C)C(=O)O)c1
InChIInChI=1S/C13H19NO2/c1-8-4-5-9(2)11(6-8)12(14)7-10(3)13(15)16/h4-6,10,12H,7,14H2,1-3H3,(H,15,16)
InChIKeyXFKYAOFHNUXNDF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.41
Rot. Bonds4

About 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid

4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid (PubChem CID 116938367) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
PubChem CID116938367
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
SMILESCc1ccc(C)c(C(N)CC(C)C(=O)O)c1
InChIInChI=1S/C13H19NO2/c1-8-4-5-9(2)11(6-8)12(14)7-10(3)13(15)16/h4-6,10,12H,7,14H2,1-3H3,(H,15,16)
InChIKeyXFKYAOFHNUXNDF-UHFFFAOYSA-N
XLogP2.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)butane-1,3-diamine
CID 116933200
4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938400
2-(aminomethyl)-3-(2,5-dimethylphenyl)butanoic acid
CID 69267265
1-(2,5-dimethylphenyl)-4-methylpentan-1-amine
CID 43100717
2-chloro-1-(2,5-dimethylphenyl)ethanamine
CID 116937497
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
(4R)-4-amino-4-(2,5-dimethylphenyl)butan-1-ol
CID 55265559
1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine
CID 64676399
1-(2,5-dimethylphenyl)ethanamine
CID 4991344
1-(2,5-dimethylphenyl)-2-(2-methylpropylsulfonyl)ethanamine
CID 64646620
methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
CID 65298096
2-cyclopropyl-2-(2,5-dimethylphenyl)acetic acid
CID 82024066

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid?
The IUPAC name of 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid (CID 116938367) is 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid is Cc1ccc(C)c(C(N)CC(C)C(=O)O)c1.
What is the InChIKey of 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid?
The InChIKey is XFKYAOFHNUXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8-4-5-9(2)11(6-8)12(14)7-10(3)13(15)16/h4-6,10,12H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid?
4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 116938367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).