3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid

C16H25NO2 — CID 115005536

IUPAC3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
SMILESCc1ccc(C(C)(C)C)cc1CCNCCC(=O)O
InChIInChI=1S/C16H25NO2/c1-12-5-6-14(16(2,3)4)11-13(12)7-9-17-10-8-15(18)19/h5-6,11,17H,7-10H2,1-4H3,(H,18,19)
InChIKeyCLKZZILGINYENJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.90
Rot. Bonds6

About 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid

3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid (PubChem CID 115005536) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
PubChem CID115005536
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
SMILESCc1ccc(C(C)(C)C)cc1CCNCCC(=O)O
InChIInChI=1S/C16H25NO2/c1-12-5-6-14(16(2,3)4)11-13(12)7-9-17-10-8-15(18)19/h5-6,11,17H,7-10H2,1-4H3,(H,18,19)
InChIKeyCLKZZILGINYENJ-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.90
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

[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
CID 82496644
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]ethanethiol
CID 115224198
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
CID 115195966
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227143
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid
CID 94770916
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate
CID 115232370
1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
CID 115196764

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid (CID 115005536) is 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid is Cc1ccc(C(C)(C)C)cc1CCNCCC(=O)O.
What is the InChIKey of 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid?
The InChIKey is CLKZZILGINYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-5-6-14(16(2,3)4)11-13(12)7-9-17-10-8-15(18)19/h5-6,11,17H,7-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid?
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 115005536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).