4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid

C15H23NO2 — CID 116953536

IUPAC4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(c1cc(C)ccc1C)C(C)(C)CC(=O)O
InChIInChI=1S/C15H23NO2/c1-10-6-7-11(2)12(8-10)14(16-5)15(3,4)9-13(17)18/h6-8,14,16H,9H2,1-5H3,(H,17,18)
InChIKeyRGTQZNSSHZPBPG-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.06
Rot. Bonds5

About 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid

4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid (PubChem CID 116953536) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
PubChem CID116953536
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(c1cc(C)ccc1C)C(C)(C)CC(=O)O
InChIInChI=1S/C15H23NO2/c1-10-6-7-11(2)12(8-10)14(16-5)15(3,4)9-13(17)18/h6-8,14,16H,9H2,1-5H3,(H,17,18)
InChIKeyRGTQZNSSHZPBPG-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-N,2,2-trimethylbutane-1,4-diamine
CID 116949958
1-(2,5-dimethylphenyl)-N,2,2-trimethylpropan-1-amine
CID 43483759
4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953572
1-(2,5-dimethylphenyl)-2,2,2-trifluoro-N-methylethanamine
CID 43483752
1-(2,5-dimethylphenyl)-2-methoxy-N,2-dimethylpropan-1-amine
CID 79198023
1-(2,4-dimethylphenyl)-N,2,2-trimethylbutan-1-amine
CID 62679741
5-(2,5-dimethylphenyl)-5-(methylamino)pentanoic acid
CID 116953082
3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid
CID 82349551
3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid
CID 65058278
3,3-dimethyl-4-(methylamino)-4-pyridin-2-ylbutanoic acid
CID 116953575
methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
CID 65298096
2-[[(2,5-dimethylphenyl)-phenylmethyl]amino]acetic acid
CID 43135171

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The IUPAC name of 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid (CID 116953536) is 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid is CNC(c1cc(C)ccc1C)C(C)(C)CC(=O)O.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The InChIKey is RGTQZNSSHZPBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-6-7-11(2)12(8-10)14(16-5)15(3,4)9-13(17)18/h6-8,14,16H,9H2,1-5H3,(H,17,18).
What are the key properties of 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid is sourced from PubChem (CID 116953536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).