methyl 4-(2-propylanilino)butanoate

C14H21NO2 — CID 54963180

IUPACmethyl 4-(2-propylanilino)butanoate
SMILESCCCc1ccccc1NCCCC(=O)OC
InChIInChI=1S/C14H21NO2/c1-3-7-12-8-4-5-9-13(12)15-11-6-10-14(16)17-2/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3
InChIKeyUMLSWYLNVFECJL-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.00
Rot. Bonds7

About methyl 4-(2-propylanilino)butanoate

methyl 4-(2-propylanilino)butanoate (PubChem CID 54963180) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 4-(2-propylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-propylanilino)butanoate
PubChem CID54963180
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 4-(2-propylanilino)butanoate
SMILESCCCc1ccccc1NCCCC(=O)OC
InChIInChI=1S/C14H21NO2/c1-3-7-12-8-4-5-9-13(12)15-11-6-10-14(16)17-2/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3
InChIKeyUMLSWYLNVFECJL-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-(2-propylanilino)butanamide
CID 63891193
methyl 4-(2-benzylanilino)butanoate
CID 43377876
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
methyl 3-[2-(aminomethyl)anilino]propanoate
CID 69214017
N-[2-(2-propylanilino)ethyl]acetamide
CID 107529290
N-(4,4-dimethylpentyl)-2-propylaniline
CID 114209394
N-(3-phenylpropyl)-2-propylaniline
CID 43687217
methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
CID 43377840
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
2-propyl-N-(4,4,4-trifluorobutyl)aniline
CID 113326332
N-(2-fluoroethyl)-2-propylaniline
CID 80695673
2-(2-butylanilino)ethanol
CID 139597188

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-propylanilino)butanoate?
The IUPAC name of methyl 4-(2-propylanilino)butanoate (CID 54963180) is methyl 4-(2-propylanilino)butanoate.
What is the SMILES notation for methyl 4-(2-propylanilino)butanoate?
The canonical SMILES for methyl 4-(2-propylanilino)butanoate is CCCc1ccccc1NCCCC(=O)OC.
What is the InChIKey of methyl 4-(2-propylanilino)butanoate?
The InChIKey is UMLSWYLNVFECJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-7-12-8-4-5-9-13(12)15-11-6-10-14(16)17-2/h4-5,8-9,15H,3,6-7,10-11H2,1-2H3.
What are the key properties of methyl 4-(2-propylanilino)butanoate?
methyl 4-(2-propylanilino)butanoate has a molecular weight of 235.33 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-propylanilino)butanoate is sourced from PubChem (CID 54963180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).