2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride

C19H25ClNO3- — CID 20976039

IUPAC2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride
SMILESCCN(CC)CC(O)c1ccccc1.Cl.O=C([O-])c1ccccc1
InChIInChI=1S/C12H19NO.C7H6O2.ClH/c1-3-13(4-2)10-12(14)11-8-6-5-7-9-11;8-7(9)6-4-2-1-3-5-6;/h5-9,12,14H,3-4,10H2,1-2H3;1-5H,(H,8,9);1H/p-1
InChIKeyKEHXCYVXTGXQGS-UHFFFAOYSA-M
MW350.87 g/mol
LogP2.53
Rot. Bonds6

About 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride

2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride (PubChem CID 20976039) has the molecular formula C19H25ClNO3- and a molecular weight of 350.87 g/mol. Its IUPAC name is 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride
PubChem CID20976039
Molecular FormulaC19H25ClNO3-
Molecular Weight350.87 g/mol
Exact Mass350.15
IUPAC Name2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride
SMILESCCN(CC)CC(O)c1ccccc1.Cl.O=C([O-])c1ccccc1
InChIInChI=1S/C12H19NO.C7H6O2.ClH/c1-3-13(4-2)10-12(14)11-8-6-5-7-9-11;8-7(9)6-4-2-1-3-5-6;/h5-9,12,14H,3-4,10H2,1-2H3;1-5H,(H,8,9);1H/p-1
InChIKeyKEHXCYVXTGXQGS-UHFFFAOYSA-M
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 139042475
fluoromethane benzoate
CID 162095004
[2-(diethylamino)-1-phenylethyl] 2-phenoxyacetate;hydrochloride
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triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride (CID 20976039) is 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride is CCN(CC)CC(O)c1ccccc1.Cl.O=C([O-])c1ccccc1.
What is the InChIKey of 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride?
The InChIKey is KEHXCYVXTGXQGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO.C7H6O2.ClH/c1-3-13(4-2)10-12(14)11-8-6-5-7-9-11;8-7(9)6-4-2-1-3-5-6;/h5-9,12,14H,3-4,10H2,1-2H3;1-5H,(H,8,9);1H/p-1.
What are the key properties of 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride?
2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride is sourced from PubChem (CID 20976039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).