3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine

C14H20ClNO — CID 116925360

IUPAC3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine
SMILESCOc1c(C)c(C)c(Cl)c(C)c1CC1CNC1
InChIInChI=1S/C14H20ClNO/c1-8-9(2)14(17-4)12(10(3)13(8)15)5-11-6-16-7-11/h11,16H,5-7H2,1-4H3
InChIKeyKXWPDDZWVFJNGV-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.04
Rot. Bonds3

About 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine

3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine (PubChem CID 116925360) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine
PubChem CID116925360
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine
SMILESCOc1c(C)c(C)c(Cl)c(C)c1CC1CNC1
InChIInChI=1S/C14H20ClNO/c1-8-9(2)14(17-4)12(10(3)13(8)15)5-11-6-16-7-11/h11,16H,5-7H2,1-4H3
InChIKeyKXWPDDZWVFJNGV-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]piperidine
CID 117118006
1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
3-[(5-chloro-2-methoxy-3-methylphenyl)methyl]azetidine
CID 82287755
N-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]ethanamine
CID 115259388
azetidin-3-yl-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methanamine
CID 116935416
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile
CID 116927395
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 117114761
2-(azetidin-3-ylmethyl)-4-methoxy-3,5-dimethylpyridine
CID 79452625
3-[(5-chloro-4-methoxy-2-methylphenyl)methyl]azetidine
CID 82287742
2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N-ethyl-N-methylethanamine
CID 115259671
1-(cyclohexylmethyl)-2-methoxy-3,4,5,6-tetramethylbenzene;yttrium
CID 59933483
2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde
CID 115223010

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine?
The IUPAC name of 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine (CID 116925360) is 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine.
What is the SMILES notation for 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine?
The canonical SMILES for 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine is COc1c(C)c(C)c(Cl)c(C)c1CC1CNC1.
What is the InChIKey of 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine?
The InChIKey is KXWPDDZWVFJNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-8-9(2)14(17-4)12(10(3)13(8)15)5-11-6-16-7-11/h11,16H,5-7H2,1-4H3.
What are the key properties of 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine?
3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine has a molecular weight of 253.77 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine is sourced from PubChem (CID 116925360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).