ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate

C15H23NO2 — CID 81356889

IUPACethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
SMILESCCOC(=O)CC(C)N[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C15H23NO2/c1-5-18-15(17)10-12(3)16-13(4)14-8-6-11(2)7-9-14/h6-9,12-13,16H,5,10H2,1-4H3/t12?,13-/m0/s1
InChIKeyFTRKHJPJNRAOBP-ABLWVSNPSA-N
MW249.35 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate

ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate (PubChem CID 81356889) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
PubChem CID81356889
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
SMILESCCOC(=O)CC(C)N[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C15H23NO2/c1-5-18-15(17)10-12(3)16-13(4)14-8-6-11(2)7-9-14/h6-9,12-13,16H,5,10H2,1-4H3/t12?,13-/m0/s1
InChIKeyFTRKHJPJNRAOBP-ABLWVSNPSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[1-(4-methylphenyl)ethylamino]butanoate
CID 54963886
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide
CID 81355743
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
2-N-[1-(4-methylphenyl)ethyl]propane-1,2-diamine
CID 103389165
(2R)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 93082887
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
3-[1-(4-ethylphenyl)ethylamino]butanamide
CID 71902063
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
N'-[1-(4-methylphenyl)ethyl]oxamide
CID 69272528
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate?
The IUPAC name of ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate (CID 81356889) is ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate?
The canonical SMILES for ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate is CCOC(=O)CC(C)N[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate?
The InChIKey is FTRKHJPJNRAOBP-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-18-15(17)10-12(3)16-13(4)14-8-6-11(2)7-9-14/h6-9,12-13,16H,5,10H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate?
ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate is sourced from PubChem (CID 81356889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).