2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol

C16H25ClN2O — CID 82214318

IUPAC2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol
SMILESCc1ccc(C(Cl)CN2CCN(CCO)CC2)cc1C
InChIInChI=1S/C16H25ClN2O/c1-13-3-4-15(11-14(13)2)16(17)12-19-7-5-18(6-8-19)9-10-20/h3-4,11,16,20H,5-10,12H2,1-2H3
InChIKeyWDBIIADOLWQVRM-UHFFFAOYSA-N
MW296.84 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol

2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol (PubChem CID 82214318) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol
PubChem CID82214318
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol
SMILESCc1ccc(C(Cl)CN2CCN(CCO)CC2)cc1C
InChIInChI=1S/C16H25ClN2O/c1-13-3-4-15(11-14(13)2)16(17)12-19-7-5-18(6-8-19)9-10-20/h3-4,11,16,20H,5-10,12H2,1-2H3
InChIKeyWDBIIADOLWQVRM-UHFFFAOYSA-N
XLogP2.19
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]morpholine
CID 82214335
2-[4-(2-chloro-2-phenylethyl)piperazin-1-yl]ethanol
CID 82214228
1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82214306
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
2-[4-[[4-(3,4-dimethylphenoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 91774740
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 18590108
1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
CID 82215735
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95336027
(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
CID 66767699
1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
CID 18069751
1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]-3,4-dihydro-2H-quinoline
CID 82214339
1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95138379

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol (CID 82214318) is 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol is Cc1ccc(C(Cl)CN2CCN(CCO)CC2)cc1C.
What is the InChIKey of 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol?
The InChIKey is WDBIIADOLWQVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-13-3-4-15(11-14(13)2)16(17)12-19-7-5-18(6-8-19)9-10-20/h3-4,11,16,20H,5-10,12H2,1-2H3.
What are the key properties of 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol?
2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol has a molecular weight of 296.84 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 82214318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).