methyl 4-(2-benzylanilino)butanoate

C18H21NO2 — CID 43377876

IUPACmethyl 4-(2-benzylanilino)butanoate
SMILESCOC(=O)CCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C18H21NO2/c1-21-18(20)12-7-13-19-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11,19H,7,12-14H2,1H3
InChIKeyHVNITQGMQIZZDI-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.64
Rot. Bonds7

About methyl 4-(2-benzylanilino)butanoate

methyl 4-(2-benzylanilino)butanoate (PubChem CID 43377876) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 4-(2-benzylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-benzylanilino)butanoate
PubChem CID43377876
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl 4-(2-benzylanilino)butanoate
SMILESCOC(=O)CCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C18H21NO2/c1-21-18(20)12-7-13-19-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11,19H,7,12-14H2,1H3
InChIKeyHVNITQGMQIZZDI-UHFFFAOYSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.64
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

methyl 4-(2-propylanilino)butanoate
CID 54963180
methyl 4-[(2-benzylbenzoyl)amino]butanoate
CID 112794767
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
2-benzyl-N-(3-fluoropropyl)aniline
CID 81106198
2-benzyl-N-(3-methylsulfanylpropyl)aniline
CID 28534154
methyl 3-[2-(aminomethyl)anilino]propanoate
CID 69214017
methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
CID 43377840
methyl 3-(2-methylanilino)propanoate
CID 12805940
4-(2-benzylanilino)butanenitrile
CID 28578029
2-benzyl-N-pent-3-ynylaniline
CID 104806026
N,N'-bis(2-benzylphenyl)oxamide
CID 2749119
2-benzyl-N-hept-6-enylaniline
CID 107006464

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzylanilino)butanoate?
The IUPAC name of methyl 4-(2-benzylanilino)butanoate (CID 43377876) is methyl 4-(2-benzylanilino)butanoate.
What is the SMILES notation for methyl 4-(2-benzylanilino)butanoate?
The canonical SMILES for methyl 4-(2-benzylanilino)butanoate is COC(=O)CCCNc1ccccc1Cc1ccccc1.
What is the InChIKey of methyl 4-(2-benzylanilino)butanoate?
The InChIKey is HVNITQGMQIZZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-21-18(20)12-7-13-19-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11,19H,7,12-14H2,1H3.
What are the key properties of methyl 4-(2-benzylanilino)butanoate?
methyl 4-(2-benzylanilino)butanoate has a molecular weight of 283.37 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzylanilino)butanoate is sourced from PubChem (CID 43377876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).