4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid

C18H29NO2 — CID 122127415

IUPAC4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H29NO2/c1-17(2,3)15-8-6-14(7-9-15)10-12-19-13-11-18(4,5)16(20)21/h6-9,19H,10-13H2,1-5H3,(H,20,21)
InChIKeyNZFSBEDMHWIWIA-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.62
Rot. Bonds7

About 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid

4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127415) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
PubChem CID122127415
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H29NO2/c1-17(2,3)15-8-6-14(7-9-15)10-12-19-13-11-18(4,5)16(20)21/h6-9,19H,10-13H2,1-5H3,(H,20,21)
InChIKeyNZFSBEDMHWIWIA-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.62
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
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310
N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
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-amino-3-[2-(4-tert-butylphenyl)ethylamino]propanoic acid
CID 115240811
4-tert-butyl-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607429
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
CID 23121121
N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
N'-[2-(4-tert-butylphenyl)ethyl]-N-methylmethanediamine
CID 115227117
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid (CID 122127415) is 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCCc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid?
The InChIKey is NZFSBEDMHWIWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-17(2,3)15-8-6-14(7-9-15)10-12-19-13-11-18(4,5)16(20)21/h6-9,19H,10-13H2,1-5H3,(H,20,21).
What are the key properties of 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid?
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid has a molecular weight of 291.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).