hexyl 3-amino-3-phenylpropanoate;hydrochloride

C15H24ClNO2 — CID 3071049

IUPAChexyl 3-amino-3-phenylpropanoate;hydrochloride
SMILESCCCCCCOC(=O)CC(N)c1ccccc1.Cl
InChIInChI=1S/C15H23NO2.ClH/c1-2-3-4-8-11-18-15(17)12-14(16)13-9-6-5-7-10-13;/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3;1H
InChIKeyJFTVBCYMCNSFRR-UHFFFAOYSA-N
MW285.81 g/mol
LogP3.62
Rot. Bonds8

About hexyl 3-amino-3-phenylpropanoate;hydrochloride

hexyl 3-amino-3-phenylpropanoate;hydrochloride (PubChem CID 3071049) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is hexyl 3-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namehexyl 3-amino-3-phenylpropanoate;hydrochloride
PubChem CID3071049
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC Namehexyl 3-amino-3-phenylpropanoate;hydrochloride
SMILESCCCCCCOC(=O)CC(N)c1ccccc1.Cl
InChIInChI=1S/C15H23NO2.ClH/c1-2-3-4-8-11-18-15(17)12-14(16)13-9-6-5-7-10-13;/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3;1H
InChIKeyJFTVBCYMCNSFRR-UHFFFAOYSA-N
XLogP3.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 53.62
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 3-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of hexyl 3-amino-3-phenylpropanoate;hydrochloride (CID 3071049) is hexyl 3-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for hexyl 3-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for hexyl 3-amino-3-phenylpropanoate;hydrochloride is CCCCCCOC(=O)CC(N)c1ccccc1.Cl.
What is the InChIKey of hexyl 3-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is JFTVBCYMCNSFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.ClH/c1-2-3-4-8-11-18-15(17)12-14(16)13-9-6-5-7-10-13;/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3;1H.
What are the key properties of hexyl 3-amino-3-phenylpropanoate;hydrochloride?
hexyl 3-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 285.81 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 3071049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).