methyl 3-(4-propan-2-yloxyanilino)butanoate

C14H21NO3 — CID 43536837

IUPACmethyl 3-(4-propan-2-yloxyanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H21NO3/c1-10(2)18-13-7-5-12(6-8-13)15-11(3)9-14(16)17-4/h5-8,10-11,15H,9H2,1-4H3
InChIKeyWEVGSSKBRQWIAF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.84
Rot. Bonds6

About methyl 3-(4-propan-2-yloxyanilino)butanoate

methyl 3-(4-propan-2-yloxyanilino)butanoate (PubChem CID 43536837) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-(4-propan-2-yloxyanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-propan-2-yloxyanilino)butanoate
PubChem CID43536837
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-(4-propan-2-yloxyanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H21NO3/c1-10(2)18-13-7-5-12(6-8-13)15-11(3)9-14(16)17-4/h5-8,10-11,15H,9H2,1-4H3
InChIKeyWEVGSSKBRQWIAF-UHFFFAOYSA-N
XLogP2.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 3-(4-ethylanilino)butanoate
CID 43536763
N-(1-methoxypropan-2-yl)-4-propan-2-yloxyaniline
CID 62535634
methyl 3-(4-ethylsulfonylanilino)butanoate
CID 114283860
methyl 3-(4-bromo-3-methylanilino)butanoate
CID 43536661
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
methyl 3-(4-ethyl-3-methylanilino)butanoate
CID 113357607
N-(1-cyclopropylpropan-2-yl)-4-propan-2-yloxyaniline
CID 115917457
2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid
CID 79391626
ethyl 3-(4-propoxyanilino)butanoate
CID 62328151
methyl 4-hydroxy-3-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
CID 82348500
N-pentan-2-yl-2-(4-propan-2-yloxyanilino)propanamide
CID 43123138

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-propan-2-yloxyanilino)butanoate?
The IUPAC name of methyl 3-(4-propan-2-yloxyanilino)butanoate (CID 43536837) is methyl 3-(4-propan-2-yloxyanilino)butanoate.
What is the SMILES notation for methyl 3-(4-propan-2-yloxyanilino)butanoate?
The canonical SMILES for methyl 3-(4-propan-2-yloxyanilino)butanoate is COC(=O)CC(C)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 3-(4-propan-2-yloxyanilino)butanoate?
The InChIKey is WEVGSSKBRQWIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)18-13-7-5-12(6-8-13)15-11(3)9-14(16)17-4/h5-8,10-11,15H,9H2,1-4H3.
What are the key properties of methyl 3-(4-propan-2-yloxyanilino)butanoate?
methyl 3-(4-propan-2-yloxyanilino)butanoate has a molecular weight of 251.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-propan-2-yloxyanilino)butanoate is sourced from PubChem (CID 43536837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).