2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C12H17ClN2O — CID 110178076

IUPAC2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC#N)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C12H16N2O.ClH/c1-10(14-9-5-8-13)12(15)11-6-3-2-4-7-11;/h2-4,6-7,10,12,14-15H,5,9H2,1H3;1H
InChIKeyQWRWZJMBECAHIX-UHFFFAOYSA-N
MW240.73 g/mol
LogP-2.41
Rot. Bonds5

About 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110178076) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110178076
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCC#N)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C12H16N2O.ClH/c1-10(14-9-5-8-13)12(15)11-6-3-2-4-7-11;/h2-4,6-7,10,12,14-15H,5,9H2,1H3;1H
InChIKeyQWRWZJMBECAHIX-UHFFFAOYSA-N
XLogP-2.41
TPSA60.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 7331312
[3-hydroxy-3-(4-methoxyphenyl)propyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174260
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium
CID 2228846
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 6922967
4,4-dimethylpent-2-ynyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7384532
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-propylazanium chloride
CID 110184055
(2-chlorophenyl)methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311574
4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110181817
[4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7345678

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110178076) is 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CC([NH2+]CCC#N)C(O)c1ccccc1.[Cl-].
What is the InChIKey of 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is QWRWZJMBECAHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.ClH/c1-10(14-9-5-8-13)12(15)11-6-3-2-4-7-11;/h2-4,6-7,10,12,14-15H,5,9H2,1H3;1H.
What are the key properties of 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 240.73 g/mol, XLogP of -2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110178076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).