4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate

C16H25NO2 — CID 39363251

IUPAC4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate
SMILESC[NH+](CCCC(=O)[O-])Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-16(2,3)14-9-7-13(8-10-14)12-17(4)11-5-6-15(18)19/h7-10H,5-6,11-12H2,1-4H3,(H,18,19)
InChIKeyDUWFAIGYSSCOFI-UHFFFAOYSA-N
MW263.38 g/mol
LogP0.53
Rot. Bonds6

About 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate

4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate (PubChem CID 39363251) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate
PubChem CID39363251
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate
SMILESC[NH+](CCCC(=O)[O-])Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-16(2,3)14-9-7-13(8-10-14)12-17(4)11-5-6-15(18)19/h7-10H,5-6,11-12H2,1-4H3,(H,18,19)
InChIKeyDUWFAIGYSSCOFI-UHFFFAOYSA-N
XLogP0.53
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291
4-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42180573
(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
CID 8908661
(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 8018592
4-(4-tert-butylphenyl)butanamide
CID 20619639
(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2477413
bis(bis(4-tert-butylphenyl)iodanium);acetate;hydroxide
CID 159512622
2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate
CID 39245342
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
CID 42232974
2-(4-tert-butylphenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 114967862
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate (CID 39363251) is 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate is C[NH+](CCCC(=O)[O-])Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate?
The InChIKey is DUWFAIGYSSCOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2,3)14-9-7-13(8-10-14)12-17(4)11-5-6-15(18)19/h7-10H,5-6,11-12H2,1-4H3,(H,18,19).
What are the key properties of 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate?
4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate has a molecular weight of 263.38 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate is sourced from PubChem (CID 39363251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).