2-cyclopropyl-2-(4-methoxyanilino)butanoic acid

C14H19NO3 — CID 64917422

IUPAC2-cyclopropyl-2-(4-methoxyanilino)butanoic acid
SMILESCCC(Nc1ccc(OC)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C14H19NO3/c1-3-14(13(16)17,10-4-5-10)15-11-6-8-12(18-2)9-7-11/h6-10,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyFPCVACKVILTLDY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.75
Rot. Bonds6

About 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid

2-cyclopropyl-2-(4-methoxyanilino)butanoic acid (PubChem CID 64917422) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4-methoxyanilino)butanoic acid
PubChem CID64917422
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-cyclopropyl-2-(4-methoxyanilino)butanoic acid
SMILESCCC(Nc1ccc(OC)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C14H19NO3/c1-3-14(13(16)17,10-4-5-10)15-11-6-8-12(18-2)9-7-11/h6-10,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyFPCVACKVILTLDY-UHFFFAOYSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-(ethylamino)-3-(4-methoxy-N-methylanilino)propanoic acid
CID 63919243
methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate
CID 171394193
2-ethyl-2-(4-methoxyanilino)-4-trimethylsilylbut-3-ynoic acid
CID 69006126
methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate
CID 64917845
ethyl 2-cyclopropyl-3-(4-methoxyphenoxy)-2-(methylamino)propanoate
CID 63920001
2-amino-2-cyclopropyl-N-(4-methoxyphenyl)propanamide
CID 54925277
2-(4-methoxyanilino)-2,5-dimethylhexanoic acid
CID 60992410
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
CID 63917106
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate
CID 171394262
methyl 2-ethyl-2-(4-methoxyanilino)hexanoate
CID 63952851

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid?
The IUPAC name of 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid (CID 64917422) is 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid is CCC(Nc1ccc(OC)cc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid?
The InChIKey is FPCVACKVILTLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-14(13(16)17,10-4-5-10)15-11-6-8-12(18-2)9-7-11/h6-10,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid?
2-cyclopropyl-2-(4-methoxyanilino)butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4-methoxyanilino)butanoic acid is sourced from PubChem (CID 64917422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).