1-phenylethyl 4-(propan-2-ylamino)butanoate

C15H23NO2 — CID 61278056

IUPAC1-phenylethyl 4-(propan-2-ylamino)butanoate
SMILESCC(C)NCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C15H23NO2/c1-12(2)16-11-7-10-15(17)18-13(3)14-8-5-4-6-9-14/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3
InChIKeyGCGMQJXXLUTVLM-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.07
Rot. Bonds7

About 1-phenylethyl 4-(propan-2-ylamino)butanoate

1-phenylethyl 4-(propan-2-ylamino)butanoate (PubChem CID 61278056) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-phenylethyl 4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Name1-phenylethyl 4-(propan-2-ylamino)butanoate
PubChem CID61278056
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-phenylethyl 4-(propan-2-ylamino)butanoate
SMILESCC(C)NCCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C15H23NO2/c1-12(2)16-11-7-10-15(17)18-13(3)14-8-5-4-6-9-14/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3
InChIKeyGCGMQJXXLUTVLM-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.07
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

1-phenylethyl 4-(tert-butylamino)butanoate
CID 160511213
1-phenylethyl 3-anilinopropanoate
CID 61277472
methane;1-phenylethyl butanoate
CID 175131064
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
CID 53309734
1-phenylethyl 3-(ethylamino)butanoate
CID 62828023
1-phenylethyl 6-amino-4,4-dimethylhexanoate
CID 65285278
ethanol;1-phenylethyl propanoate
CID 175279617

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 4-(propan-2-ylamino)butanoate?
The IUPAC name of 1-phenylethyl 4-(propan-2-ylamino)butanoate (CID 61278056) is 1-phenylethyl 4-(propan-2-ylamino)butanoate.
What is the SMILES notation for 1-phenylethyl 4-(propan-2-ylamino)butanoate?
The canonical SMILES for 1-phenylethyl 4-(propan-2-ylamino)butanoate is CC(C)NCCCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 4-(propan-2-ylamino)butanoate?
The InChIKey is GCGMQJXXLUTVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12(2)16-11-7-10-15(17)18-13(3)14-8-5-4-6-9-14/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3.
What are the key properties of 1-phenylethyl 4-(propan-2-ylamino)butanoate?
1-phenylethyl 4-(propan-2-ylamino)butanoate has a molecular weight of 249.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 61278056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).