4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid

C16H25NO2 — CID 115218703

IUPAC4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid
SMILESCCC(C)c1ccc(CCNCCCC(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-3-13(2)15-8-6-14(7-9-15)10-12-17-11-4-5-16(18)19/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyUKJGXDCQBOJDLE-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.20
Rot. Bonds9

About 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid

4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid (PubChem CID 115218703) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid
PubChem CID115218703
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid
SMILESCCC(C)c1ccc(CCNCCCC(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-3-13(2)15-8-6-14(7-9-15)10-12-17-11-4-5-16(18)19/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyUKJGXDCQBOJDLE-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.20
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-[2-(4-butan-2-ylphenyl)ethylamino]acetamide
CID 115260076
2-amino-3-[2-(4-butan-2-ylphenyl)ethylamino]propanoic acid
CID 115240826
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
N-[2-(4-butan-2-ylphenyl)ethyl]-2-methylpropan-1-amine
CID 82262124
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
N-[2-(4-butan-2-ylphenyl)ethyl]-2-chloroacetamide
CID 115162107
4-[4-(1-aminopropan-2-yl)phenyl]butanoic acid
CID 57275186
2-(4-butan-2-ylphenyl)-N-(hydrazinylmethyl)ethanamine
CID 115261083
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
5-(4-butan-2-ylphenyl)-5-chloropentanoic acid
CID 82367075
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 103239957

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid (CID 115218703) is 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid is CCC(C)c1ccc(CCNCCCC(=O)O)cc1.
What is the InChIKey of 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid?
The InChIKey is UKJGXDCQBOJDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-13(2)15-8-6-14(7-9-15)10-12-17-11-4-5-16(18)19/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid?
4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 115218703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).