4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid

C15H23NO3 — CID 115218428

IUPAC4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid
SMILESCOc1cc(C)c(NCCCC(=O)O)cc1C(C)C
InChIInChI=1S/C15H23NO3/c1-10(2)12-9-13(11(3)8-14(12)19-4)16-7-5-6-15(17)18/h8-10,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyHPFHGCLZNKKCBB-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.40
Rot. Bonds7

About 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid

4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid (PubChem CID 115218428) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid
PubChem CID115218428
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid
SMILESCOc1cc(C)c(NCCCC(=O)O)cc1C(C)C
InChIInChI=1S/C15H23NO3/c1-10(2)12-9-13(11(3)8-14(12)19-4)16-7-5-6-15(17)18/h8-10,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyHPFHGCLZNKKCBB-UHFFFAOYSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxy-2-methyl-5-propan-2-ylanilino)pentan-2-one
CID 115236206
N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,3-diamine
CID 98784035
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
5-(4-methoxy-3-propan-2-ylanilino)pentanoic acid
CID 115218860
N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-sulfanylpropanamide
CID 115167626
4-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]butanoic acid
CID 115218709
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 94978468
4-(2,4-dimethoxy-3-methylanilino)butanoic acid
CID 115218452
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 82232441

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid?
The IUPAC name of 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid (CID 115218428) is 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid is COc1cc(C)c(NCCCC(=O)O)cc1C(C)C.
What is the InChIKey of 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid?
The InChIKey is HPFHGCLZNKKCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)12-9-13(11(3)8-14(12)19-4)16-7-5-6-15(17)18/h8-10,16H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid?
4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 115218428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).