4-[(4-tert-butylphenyl)methylamino]butanoic acid

C15H23NO2 — CID 16770044

IUPAC4-[(4-tert-butylphenyl)methylamino]butanoic acid
SMILESCC(C)(C)c1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-15(2,3)13-8-6-12(7-9-13)11-16-10-4-5-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyNBWPCHVAYWYRBP-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.94
Rot. Bonds6

About 4-[(4-tert-butylphenyl)methylamino]butanoic acid

4-[(4-tert-butylphenyl)methylamino]butanoic acid (PubChem CID 16770044) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methylamino]butanoic acid
PubChem CID16770044
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[(4-tert-butylphenyl)methylamino]butanoic acid
SMILESCC(C)(C)c1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-15(2,3)13-8-6-12(7-9-13)11-16-10-4-5-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyNBWPCHVAYWYRBP-UHFFFAOYSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.94
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-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-[(4-cyclopropylphenyl)methylamino]butanoic acid
CID 79979436
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201880
4-[3-[4-[(4-tert-butylphenyl)methyl-methylsulfanylamino]butyl-methylsulfanylamino]propylamino]butanoic acid
CID 89171228
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide
CID 24854578
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115218819
2-[3-[(4-tert-butylphenyl)methylamino]propoxy]ethanol
CID 103992731
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)methylamino]butanoic acid (CID 16770044) is 4-[(4-tert-butylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)methylamino]butanoic acid is CC(C)(C)c1ccc(CNCCCC(=O)O)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methylamino]butanoic acid?
The InChIKey is NBWPCHVAYWYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)13-8-6-12(7-9-13)11-16-10-4-5-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-tert-butylphenyl)methylamino]butanoic acid?
4-[(4-tert-butylphenyl)methylamino]butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 16770044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).