2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid

C15H23NO2 — CID 54894807

IUPAC2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid
SMILESCCC(NCC(C)C)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO2/c1-5-15(14(17)18,16-10-11(2)3)13-8-6-12(4)7-9-13/h6-9,11,16H,5,10H2,1-4H3,(H,17,18)
InChIKeyPYLOPPPNUHWFIK-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.93
Rot. Bonds6

About 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid

2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid (PubChem CID 54894807) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid
PubChem CID54894807
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid
SMILESCCC(NCC(C)C)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO2/c1-5-15(14(17)18,16-10-11(2)3)13-8-6-12(4)7-9-13/h6-9,11,16H,5,10H2,1-4H3,(H,17,18)
InChIKeyPYLOPPPNUHWFIK-UHFFFAOYSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methoxyphenyl)-2-(2-methylpropylamino)butanoic acid
CID 61002875
2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid
CID 114871982
4-methyl-2-(2-methylpropylamino)-2-phenylpentanoic acid
CID 61002300
2-(3-methylbutylamino)-2-phenylbutanoic acid
CID 114992700
2-(4-methylphenyl)-2-(propan-2-ylamino)butanamide
CID 60787687
2-(4-ethylphenyl)-2-(propan-2-ylamino)butanoic acid
CID 43754189
2-(cyclohexylamino)-2-(4-methylphenyl)butanoic acid
CID 60998424
2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid
CID 60993922
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029
2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid
CID 60991671
2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 54892938
2-anilino-2-(4-methylphenyl)butanamide
CID 60996158

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid?
The IUPAC name of 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid (CID 54894807) is 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid is CCC(NCC(C)C)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid?
The InChIKey is PYLOPPPNUHWFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-15(14(17)18,16-10-11(2)3)13-8-6-12(4)7-9-13/h6-9,11,16H,5,10H2,1-4H3,(H,17,18).
What are the key properties of 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid?
2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid is sourced from PubChem (CID 54894807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).