3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride

C16H24ClNO2 — CID 6433200

IUPAC3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride
SMILESCCN(CC)CCCOC(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15;/h5-7,9-12H,3-4,8,13-14H2,1-2H3;1H/b12-11+;
InChIKeyDHFMGRKPVMBKKX-CALJPSDSSA-N
MW297.83 g/mol
LogP3.40
Rot. Bonds8

About 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride

3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride (PubChem CID 6433200) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Name3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride
PubChem CID6433200
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride
SMILESCCN(CC)CCCOC(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15;/h5-7,9-12H,3-4,8,13-14H2,1-2H3;1H/b12-11+;
InChIKeyDHFMGRKPVMBKKX-CALJPSDSSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride?
The IUPAC name of 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride (CID 6433200) is 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride.
What is the SMILES notation for 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride?
The canonical SMILES for 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride is CCN(CC)CCCOC(=O)/C=C/c1ccccc1.Cl.
What is the InChIKey of 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride?
The InChIKey is DHFMGRKPVMBKKX-CALJPSDSSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15;/h5-7,9-12H,3-4,8,13-14H2,1-2H3;1H/b12-11+;.
What are the key properties of 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride?
3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl (E)-3-phenylprop-2-enoate;hydrochloride is sourced from PubChem (CID 6433200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).