(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine

C17H20ClNO — CID 78944343

IUPAC(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
SMILESCc1ccc(C)c(Oc2ccc([C@H](C)N)cc2Cl)c1C
InChIInChI=1S/C17H20ClNO/c1-10-5-6-11(2)17(12(10)3)20-16-8-7-14(13(4)19)9-15(16)18/h5-9,13H,19H2,1-4H3/t13-/m0/s1
InChIKeyGCCXXLWEMDFFNX-ZDUSSCGKSA-N
MW289.81 g/mol
LogP5.08
Rot. Bonds3

About (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine

(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine (PubChem CID 78944343) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
PubChem CID78944343
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
SMILESCc1ccc(C)c(Oc2ccc([C@H](C)N)cc2Cl)c1C
InChIInChI=1S/C17H20ClNO/c1-10-5-6-11(2)17(12(10)3)20-16-8-7-14(13(4)19)9-15(16)18/h5-9,13H,19H2,1-4H3/t13-/m0/s1
InChIKeyGCCXXLWEMDFFNX-ZDUSSCGKSA-N
XLogP5.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]-N-methylethanamine
CID 63533324
(1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 78938010
1-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]ethanamine
CID 62910856
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 55132671
(1R)-1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 63369799
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
1-[3-chloro-4-(2-chloro-5-methylphenoxy)phenyl]ethanamine
CID 62910687
(1R)-1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]ethanamine
CID 63533796
3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile
CID 107658696
1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine
CID 83140379
(1S)-1-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938383
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine (CID 78944343) is (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine is Cc1ccc(C)c(Oc2ccc([C@H](C)N)cc2Cl)c1C.
What is the InChIKey of (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine?
The InChIKey is GCCXXLWEMDFFNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-10-5-6-11(2)17(12(10)3)20-16-8-7-14(13(4)19)9-15(16)18/h5-9,13H,19H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine?
(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine has a molecular weight of 289.81 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine is sourced from PubChem (CID 78944343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).