4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid

C15H23NO2 — CID 115218819

IUPAC4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
SMILESCc1ccc(C(C)(C)CNCCCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-12-6-8-13(9-7-12)15(2,3)11-16-10-4-5-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyMSRXFFDVEMQAQY-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.73
Rot. Bonds7

About 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid

4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid (PubChem CID 115218819) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
PubChem CID115218819
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
SMILESCc1ccc(C(C)(C)CNCCCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-12-6-8-13(9-7-12)15(2,3)11-16-10-4-5-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyMSRXFFDVEMQAQY-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
CID 115218841
2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115220963
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
3-amino-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115241899
methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
CID 115233542
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine
CID 115200921
2-(methylamino)-3-[[2-methyl-2-(4-methylphenyl)propyl]amino]propanoic acid
CID 115256315
dodecanedioic acid;1,4-xylene
CID 66586315
ethane;4-(methylamino)butanoic acid;toluene
CID 153336704
[2-methyl-2-(4-methylphenyl)propyl]carbamoylazanide;ruthenium(1+)
CID 142973882

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid?
The IUPAC name of 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid (CID 115218819) is 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid is Cc1ccc(C(C)(C)CNCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid?
The InChIKey is MSRXFFDVEMQAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12-6-8-13(9-7-12)15(2,3)11-16-10-4-5-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid?
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid is sourced from PubChem (CID 115218819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).