hexyl 2-amino-3-phenylpropanoate

C15H23NO2 — CID 5276849

IUPAChexyl 2-amino-3-phenylpropanoate
SMILESCCCCCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C15H23NO2/c1-2-3-4-8-11-18-15(17)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3
InChIKeyBTJNEJYKDORDPM-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.68
Rot. Bonds8

About hexyl 2-amino-3-phenylpropanoate

hexyl 2-amino-3-phenylpropanoate (PubChem CID 5276849) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is hexyl 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namehexyl 2-amino-3-phenylpropanoate
PubChem CID5276849
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namehexyl 2-amino-3-phenylpropanoate
SMILESCCCCCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C15H23NO2/c1-2-3-4-8-11-18-15(17)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3
InChIKeyBTJNEJYKDORDPM-UHFFFAOYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.68
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 hexyl 2-amino-3-phenylpropanoate?
The IUPAC name of hexyl 2-amino-3-phenylpropanoate (CID 5276849) is hexyl 2-amino-3-phenylpropanoate.
What is the SMILES notation for hexyl 2-amino-3-phenylpropanoate?
The canonical SMILES for hexyl 2-amino-3-phenylpropanoate is CCCCCCOC(=O)C(N)Cc1ccccc1.
What is the InChIKey of hexyl 2-amino-3-phenylpropanoate?
The InChIKey is BTJNEJYKDORDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-3-4-8-11-18-15(17)14(16)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3.
What are the key properties of hexyl 2-amino-3-phenylpropanoate?
hexyl 2-amino-3-phenylpropanoate has a molecular weight of 249.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-3-phenylpropanoate is sourced from PubChem (CID 5276849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).