(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine

C15H15Cl2NO — CID 78938399

IUPAC(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
SMILESCc1ccc(Oc2ccc([C@H](C)N)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO/c1-9-3-5-14(12(16)7-9)19-15-6-4-11(10(2)18)8-13(15)17/h3-8,10H,18H2,1-2H3/t10-/m0/s1
InChIKeyXVXWRZPHGVPDSY-JTQLQIEISA-N
MW296.20 g/mol
LogP5.11
Rot. Bonds3

About (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine

(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine (PubChem CID 78938399) has the molecular formula C15H15Cl2NO and a molecular weight of 296.20 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
PubChem CID78938399
Molecular FormulaC15H15Cl2NO
Molecular Weight296.20 g/mol
Exact Mass295.05
IUPAC Name(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
SMILESCc1ccc(Oc2ccc([C@H](C)N)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO/c1-9-3-5-14(12(16)7-9)19-15-6-4-11(10(2)18)8-13(15)17/h3-8,10H,18H2,1-2H3/t10-/m0/s1
InChIKeyXVXWRZPHGVPDSY-JTQLQIEISA-N
XLogP5.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.20
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(2-chloro-5-methylphenoxy)phenyl]ethanamine
CID 62910687
(1R)-1-[3-bromo-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78944434
(1R)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanol
CID 63374748
(1R)-1-[4-(4-bromo-2-methylphenoxy)-3-chlorophenyl]ethanamine
CID 63533796
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-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 78944343
(1S)-1-[4-(2-chloro-5-methylphenoxy)phenyl]ethanamine
CID 63369920
(1S)-1-[2-(2-chloro-4-methylphenoxy)-5-fluorophenyl]ethanamine
CID 78938414
(1R)-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]ethanol
CID 78941592
1-[2-(2-chloro-4-methylphenoxy)-6-fluorophenyl]ethanamine
CID 62671655

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine (CID 78938399) is (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine is Cc1ccc(Oc2ccc([C@H](C)N)cc2Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine?
The InChIKey is XVXWRZPHGVPDSY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15Cl2NO/c1-9-3-5-14(12(16)7-9)19-15-6-4-11(10(2)18)8-13(15)17/h3-8,10H,18H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine?
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine has a molecular weight of 296.20 g/mol, XLogP of 5.11, 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-chloro-4-methylphenoxy)phenyl]ethanamine is sourced from PubChem (CID 78938399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).