2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid

C17H27NO2 — CID 122127310

IUPAC2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
SMILESCC(C)c1ccc(CCNCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H27NO2/c1-13(2)15-7-5-14(6-8-15)9-11-18-12-10-17(3,4)16(19)20/h5-8,13,18H,9-12H2,1-4H3,(H,19,20)
InChIKeyQGYMAPSXQSDDEW-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.44
Rot. Bonds8

About 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid

2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid (PubChem CID 122127310) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
PubChem CID122127310
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
SMILESCC(C)c1ccc(CCNCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H27NO2/c1-13(2)15-7-5-14(6-8-15)9-11-18-12-10-17(3,4)16(19)20/h5-8,13,18H,9-12H2,1-4H3,(H,19,20)
InChIKeyQGYMAPSXQSDDEW-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.44
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

4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415
4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
CID 122030006
1-[2-(4-propan-2-ylphenyl)ethylamino]propan-2-one
CID 115234952
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid
CID 119250000
2-[2-(4-propan-2-ylphenyl)ethylamino]acetamide
CID 115260058
3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
CID 23431223
2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid
CID 115136637
2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 115428681
4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid
CID 122127156
2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 79014906
4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid
CID 115218703

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid (CID 122127310) is 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid is CC(C)c1ccc(CCNCCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid?
The InChIKey is QGYMAPSXQSDDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)15-7-5-14(6-8-15)9-11-18-12-10-17(3,4)16(19)20/h5-8,13,18H,9-12H2,1-4H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid?
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 122127310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).