2-phenylethyl 6-aminohexanoate

C14H21NO2 — CID 11231082

IUPAC2-phenylethyl 6-aminohexanoate
SMILESNCCCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C14H21NO2/c15-11-6-2-5-9-14(16)17-12-10-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,15H2
InChIKeyIVWAPUXUZLXCOK-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.29
Rot. Bonds8

About 2-phenylethyl 6-aminohexanoate

2-phenylethyl 6-aminohexanoate (PubChem CID 11231082) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-phenylethyl 6-aminohexanoate.

Molecular Properties

Compound Name2-phenylethyl 6-aminohexanoate
PubChem CID11231082
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-phenylethyl 6-aminohexanoate
SMILESNCCCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C14H21NO2/c15-11-6-2-5-9-14(16)17-12-10-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,15H2
InChIKeyIVWAPUXUZLXCOK-UHFFFAOYSA-N
XLogP2.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 6-aminohexanoate?
The IUPAC name of 2-phenylethyl 6-aminohexanoate (CID 11231082) is 2-phenylethyl 6-aminohexanoate.
What is the SMILES notation for 2-phenylethyl 6-aminohexanoate?
The canonical SMILES for 2-phenylethyl 6-aminohexanoate is NCCCCCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 6-aminohexanoate?
The InChIKey is IVWAPUXUZLXCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c15-11-6-2-5-9-14(16)17-12-10-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,15H2.
What are the key properties of 2-phenylethyl 6-aminohexanoate?
2-phenylethyl 6-aminohexanoate has a molecular weight of 235.33 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 6-aminohexanoate is sourced from PubChem (CID 11231082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).