(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine

C13H14Cl2N2S — CID 96563349

IUPAC(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine
SMILESC[C@H](N[C@H](C)c1nccs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2S/c1-8(10-3-4-11(14)12(15)7-10)17-9(2)13-16-5-6-18-13/h3-9,17H,1-2H3/t8-,9+/m0/s1
InChIKeyPIJWKFVFVXBWJZ-DTWKUNHWSA-N
MW301.24 g/mol
LogP4.86
Rot. Bonds4

About (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine

(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine (PubChem CID 96563349) has the molecular formula C13H14Cl2N2S and a molecular weight of 301.24 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine
PubChem CID96563349
Molecular FormulaC13H14Cl2N2S
Molecular Weight301.24 g/mol
Exact Mass300.03
IUPAC Name(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine
SMILESC[C@H](N[C@H](C)c1nccs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2S/c1-8(10-3-4-11(14)12(15)7-10)17-9(2)13-16-5-6-18-13/h3-9,17H,1-2H3/t8-,9+/m0/s1
InChIKeyPIJWKFVFVXBWJZ-DTWKUNHWSA-N
XLogP4.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine (CID 96563349) is (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine is C[C@H](N[C@H](C)c1nccs1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine?
The InChIKey is PIJWKFVFVXBWJZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14Cl2N2S/c1-8(10-3-4-11(14)12(15)7-10)17-9(2)13-16-5-6-18-13/h3-9,17H,1-2H3/t8-,9+/m0/s1.
What are the key properties of (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine?
(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine has a molecular weight of 301.24 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine is sourced from PubChem (CID 96563349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).