4-(4-methoxy-3-propan-2-ylanilino)butanoic acid

C14H21NO3 — CID 115218421

IUPAC4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
SMILESCOc1ccc(NCCCC(=O)O)cc1C(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)12-9-11(6-7-13(12)18-3)15-8-4-5-14(16)17/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyFSMRQGKNYWKGIP-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.10
Rot. Bonds7

About 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid

4-(4-methoxy-3-propan-2-ylanilino)butanoic acid (PubChem CID 115218421) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
PubChem CID115218421
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
SMILESCOc1ccc(NCCCC(=O)O)cc1C(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)12-9-11(6-7-13(12)18-3)15-8-4-5-14(16)17/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyFSMRQGKNYWKGIP-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.10
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-3-propan-2-ylanilino)pentanoic acid
CID 115218860
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
4-(4-methoxy-2-methyl-5-propan-2-ylanilino)butanoic acid
CID 115218428
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
2-(4-methoxy-3-propan-2-ylanilino)ethanethiol
CID 115223639
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
CID 115174107
3-(3-ethyl-4-methoxyanilino)propanoic acid
CID 98783832
(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid
CID 115169665
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115142148
N'-(4-methoxy-3-propan-2-ylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199779

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid?
The IUPAC name of 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid (CID 115218421) is 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid is COc1ccc(NCCCC(=O)O)cc1C(C)C.
What is the InChIKey of 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid?
The InChIKey is FSMRQGKNYWKGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)12-9-11(6-7-13(12)18-3)15-8-4-5-14(16)17/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid?
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 115218421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).