1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine

C16H25ClN2O2 — CID 44828232

IUPAC1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
SMILESCc1ccc(OCCOCCN2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C16H25ClN2O2/c1-14-3-4-16(15(17)13-14)21-12-11-20-10-9-19-7-5-18(2)6-8-19/h3-4,13H,5-12H2,1-2H3
InChIKeyDZJMJYJEADBLNQ-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.29
Rot. Bonds7

About 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine

1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine (PubChem CID 44828232) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
PubChem CID44828232
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
SMILESCc1ccc(OCCOCCN2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C16H25ClN2O2/c1-14-3-4-16(15(17)13-14)21-12-11-20-10-9-19-7-5-18(2)6-8-19/h3-4,13H,5-12H2,1-2H3
InChIKeyDZJMJYJEADBLNQ-UHFFFAOYSA-N
XLogP2.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]-4-methylpiperazine
CID 30088160
1-[2-[2-(2-benzyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;hydrochloride
CID 2996315
1-[2-[2-(2,3-dichlorophenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2270787
1-[2-[2-(2,4-dimethylphenoxy)ethoxy]ethyl]pyrrolidine
CID 3870944
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2298053
1-[2-[2-(2,6-dichlorophenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 30075930
2-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824
1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 44828222
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 71425725
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
(1R)-1-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82889440
(2S)-N-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2184444

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine (CID 44828232) is 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine is Cc1ccc(OCCOCCN2CCN(C)CC2)c(Cl)c1.
What is the InChIKey of 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
The InChIKey is DZJMJYJEADBLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-14-3-4-16(15(17)13-14)21-12-11-20-10-9-19-7-5-18(2)6-8-19/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine?
1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine has a molecular weight of 312.84 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 44828232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).