3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine

C14H19Cl2NO — CID 141364808

IUPAC3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine
SMILESCCOc1c(C(C)Cl)cc(Cl)c(C)c1C1CNC1
InChIInChI=1S/C14H19Cl2NO/c1-4-18-14-11(9(3)15)5-12(16)8(2)13(14)10-6-17-7-10/h5,9-10,17H,4,6-7H2,1-3H3
InChIKeyNLHDKPFJYCYAAM-UHFFFAOYSA-N
MW288.22 g/mol
LogP4.03
Rot. Bonds4

About 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine

3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine (PubChem CID 141364808) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine.

Molecular Properties

Compound Name3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine
PubChem CID141364808
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine
SMILESCCOc1c(C(C)Cl)cc(Cl)c(C)c1C1CNC1
InChIInChI=1S/C14H19Cl2NO/c1-4-18-14-11(9(3)15)5-12(16)8(2)13(14)10-6-17-7-10/h5,9-10,17H,4,6-7H2,1-3H3
InChIKeyNLHDKPFJYCYAAM-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid
CID 123789560
5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine
CID 151576016
2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethanol
CID 89422261
(1S)-1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanol
CID 129411004
(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 89420920
[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate
CID 122527158
3-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)pyrrolidine
CID 84704148
4-chloro-3-methyl-2-morpholin-2-yl-6-propan-2-ylphenol
CID 117427567
[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid
CID 122511227
N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88540664
2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine
CID 83940614
2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 89420813

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine?
The IUPAC name of 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine (CID 141364808) is 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine.
What is the SMILES notation for 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine?
The canonical SMILES for 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine is CCOc1c(C(C)Cl)cc(Cl)c(C)c1C1CNC1.
What is the InChIKey of 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine?
The InChIKey is NLHDKPFJYCYAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-4-18-14-11(9(3)15)5-12(16)8(2)13(14)10-6-17-7-10/h5,9-10,17H,4,6-7H2,1-3H3.
What are the key properties of 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine?
3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine has a molecular weight of 288.22 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine is sourced from PubChem (CID 141364808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).