methyl 3-[1-(4-methylphenyl)ethylamino]butanoate

C14H21NO2 — CID 54963886

IUPACmethyl 3-[1-(4-methylphenyl)ethylamino]butanoate
SMILESCOC(=O)CC(C)NC(C)c1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-10-5-7-13(8-6-10)12(3)15-11(2)9-14(16)17-4/h5-8,11-12,15H,9H2,1-4H3
InChIKeyQVPQVJSTIHMNSC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.60
Rot. Bonds5

About methyl 3-[1-(4-methylphenyl)ethylamino]butanoate

methyl 3-[1-(4-methylphenyl)ethylamino]butanoate (PubChem CID 54963886) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-[1-(4-methylphenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-methylphenyl)ethylamino]butanoate
PubChem CID54963886
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-[1-(4-methylphenyl)ethylamino]butanoate
SMILESCOC(=O)CC(C)NC(C)c1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-10-5-7-13(8-6-10)12(3)15-11(2)9-14(16)17-4/h5-8,11-12,15H,9H2,1-4H3
InChIKeyQVPQVJSTIHMNSC-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81356889
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
(2R)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 93082887
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide
CID 81355743
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498
4-methoxy-4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]pentan-2-amine
CID 81349447

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-methylphenyl)ethylamino]butanoate?
The IUPAC name of methyl 3-[1-(4-methylphenyl)ethylamino]butanoate (CID 54963886) is methyl 3-[1-(4-methylphenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 3-[1-(4-methylphenyl)ethylamino]butanoate?
The canonical SMILES for methyl 3-[1-(4-methylphenyl)ethylamino]butanoate is COC(=O)CC(C)NC(C)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[1-(4-methylphenyl)ethylamino]butanoate?
The InChIKey is QVPQVJSTIHMNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-5-7-13(8-6-10)12(3)15-11(2)9-14(16)17-4/h5-8,11-12,15H,9H2,1-4H3.
What are the key properties of methyl 3-[1-(4-methylphenyl)ethylamino]butanoate?
methyl 3-[1-(4-methylphenyl)ethylamino]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-methylphenyl)ethylamino]butanoate is sourced from PubChem (CID 54963886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).