methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate

C16H25NO2 — CID 115253064

IUPACmethyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
SMILESCCCc1ccc(N(C)CC(CC)C(=O)OC)cc1
InChIInChI=1S/C16H25NO2/c1-5-7-13-8-10-15(11-9-13)17(3)12-14(6-2)16(18)19-4/h8-11,14H,5-7,12H2,1-4H3
InChIKeyOPAXTAHKDVQMAH-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.27
Rot. Bonds7

About methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate

methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate (PubChem CID 115253064) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
PubChem CID115253064
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
SMILESCCCc1ccc(N(C)CC(CC)C(=O)OC)cc1
InChIInChI=1S/C16H25NO2/c1-5-7-13-8-10-15(11-9-13)17(3)12-14(6-2)16(18)19-4/h8-11,14H,5-7,12H2,1-4H3
InChIKeyOPAXTAHKDVQMAH-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125
methyl 2-[(N,3-dimethylanilino)methyl]butanoate
CID 115253087
3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
CID 115250258
methyl 2-(4-propylphenyl)propanoate
CID 62801402
4-amino-1-(N-methyl-4-propylanilino)butan-2-ol
CID 117039080
methyl 2-[[methyl(pyridin-2-yl)amino]methyl]butanoate
CID 115253091
methyl-(4-propylphenyl)carbamic acid
CID 115170704
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate
CID 141413388
methyl 2-hydroxy-3-(4-propylphenyl)butanoate
CID 66287752
N-[4-(2-aminoethyl)phenyl]-2-ethyl-N-methylbutanamide
CID 28755474
methyl 2-[[methyl(propyl)amino]methyl]butanoate
CID 115253043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate?
The IUPAC name of methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate (CID 115253064) is methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate?
The canonical SMILES for methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate is CCCc1ccc(N(C)CC(CC)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate?
The InChIKey is OPAXTAHKDVQMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-7-13-8-10-15(11-9-13)17(3)12-14(6-2)16(18)19-4/h8-11,14H,5-7,12H2,1-4H3.
What are the key properties of methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate?
methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate has a molecular weight of 263.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate is sourced from PubChem (CID 115253064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).