1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine

C18H22ClNO — CID 63533324

IUPAC1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Oc2c(C)ccc(C)c2C)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-11-6-7-12(2)18(13(11)3)21-17-9-8-15(10-16(17)19)14(4)20-5/h6-10,14,20H,1-5H3
InChIKeyNDGFWJLVUOBCSV-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.34
Rot. Bonds4

About 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine

1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine (PubChem CID 63533324) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine
PubChem CID63533324
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Oc2c(C)ccc(C)c2C)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-11-6-7-12(2)18(13(11)3)21-17-9-8-15(10-16(17)19)14(4)20-5/h6-10,14,20H,1-5H3
InChIKeyNDGFWJLVUOBCSV-UHFFFAOYSA-N
XLogP5.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 78944343
1-[3-chloro-4-(3-methylphenoxy)phenyl]-N-methylethanamine
CID 62912068
1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285262
1-[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]-N-methylethanamine
CID 63878644
1-[3-chloro-4-(2,5-difluorophenoxy)phenyl]-N-methylethanamine
CID 63269825
1-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 62912758
1-(3-chloro-4-pyridin-3-yloxyphenyl)-N-methylethanamine
CID 62912252
1-[4-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 60966128
1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine
CID 107099972
6-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702855
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462
1-[3-chloro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylethanamine
CID 114345847

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine (CID 63533324) is 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(Oc2c(C)ccc(C)c2C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine?
The InChIKey is NDGFWJLVUOBCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-11-6-7-12(2)18(13(11)3)21-17-9-8-15(10-16(17)19)14(4)20-5/h6-10,14,20H,1-5H3.
What are the key properties of 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine?
1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine has a molecular weight of 303.83 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 63533324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).