1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride

C14H22ClNO2 — CID 13724

IUPAC1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride
SMILESOC(COCC[NH+]1CCCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H21NO2.ClH/c16-14(13-6-2-1-3-7-13)12-17-11-10-15-8-4-5-9-15;/h1-3,6-7,14,16H,4-5,8-12H2;1H
InChIKeyCOXVZBFFPODXOJ-UHFFFAOYSA-N
MW271.79 g/mol
LogP-2.58
Rot. Bonds6

About 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride

1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride (PubChem CID 13724) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride.

Molecular Properties

Compound Name1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride
PubChem CID13724
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride
SMILESOC(COCC[NH+]1CCCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H21NO2.ClH/c16-14(13-6-2-1-3-7-13)12-17-11-10-15-8-4-5-9-15;/h1-3,6-7,14,16H,4-5,8-12H2;1H
InChIKeyCOXVZBFFPODXOJ-UHFFFAOYSA-N
XLogP-2.58
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 5-2.58
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

(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
1-phenyl-2-(2-pyrrolidin-1-ylethoxy)ethanol;hydrochloride
CID 138397159
benzene;2-methoxy-1-phenylethanol
CID 174622919
(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol
CID 6590867
1-[2-[cyclohexylidene(phenyl)methoxy]ethyl]pyrrolidin-1-ium chloride
CID 110185256
(1S)-1-phenyl-2-(2,2,2-trifluoroethoxy)ethanol
CID 162372103
2-[(2-fluorophenyl)methoxy]-1-phenylethanol
CID 63937773
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
2,2-diphenyl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide chloride
CID 44662856
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate
CID 162508919
1-phenyl-2-(pyrrolidin-2-ylmethoxy)ethanol
CID 106939448
2-[2-(dimethylamino)ethoxy]-1-(4-phenoxyphenyl)ethanol
CID 3076594

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride?
The IUPAC name of 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride (CID 13724) is 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride.
What is the SMILES notation for 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride?
The canonical SMILES for 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride is OC(COCC[NH+]1CCCC1)c1ccccc1.[Cl-].
What is the InChIKey of 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride?
The InChIKey is COXVZBFFPODXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.ClH/c16-14(13-6-2-1-3-7-13)12-17-11-10-15-8-4-5-9-15;/h1-3,6-7,14,16H,4-5,8-12H2;1H.
What are the key properties of 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride?
1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride has a molecular weight of 271.79 g/mol, XLogP of -2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride is sourced from PubChem (CID 13724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).