4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline

C13H17N3S — CID 155014309

IUPAC4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCCN[C@@H](Cc1ccc(N)cc1)c1nccs1
InChIInChI=1S/C13H17N3S/c1-2-15-12(13-16-7-8-17-13)9-10-3-5-11(14)6-4-10/h3-8,12,15H,2,9,14H2,1H3/t12-/m0/s1
InChIKeyZUSLWJMAFXKZHT-LBPRGKRZSA-N
MW247.37 g/mol
LogP2.62
Rot. Bonds5

About 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline

4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 155014309) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID155014309
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCCN[C@@H](Cc1ccc(N)cc1)c1nccs1
InChIInChI=1S/C13H17N3S/c1-2-15-12(13-16-7-8-17-13)9-10-3-5-11(14)6-4-10/h3-8,12,15H,2,9,14H2,1H3/t12-/m0/s1
InChIKeyZUSLWJMAFXKZHT-LBPRGKRZSA-N
XLogP2.62
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[(1S)-2-(4-aminophenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]ethanethiol
CID 155014307
4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline
CID 104501708
N-ethyl-1-(1,3-thiazol-2-yl)decan-1-amine
CID 114078531
N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 61335195
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
3-(4-ethylphenyl)-2-(1,3-thiazol-2-yl)propan-1-amine
CID 83977512
N-methyl-4-[3-methyl-2-(1,3-thiazol-2-yl)butyl]aniline
CID 123699768
2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
CID 82841050
2,3-dichloro-N-[1-(1,3-thiazol-2-yl)propyl]prop-2-en-1-amine
CID 79167749
1-(4-chlorophenyl)-N-ethyl-3-(1,3-thiazol-2-yl)propan-2-amine
CID 79823693
N-methyl-4-[2-(1,3-thiazol-2-yl)propyl]aniline
CID 90392146
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-(1,3-thiazol-2-yl)propan-1-amine
CID 103998333

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline (CID 155014309) is 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline is CCN[C@@H](Cc1ccc(N)cc1)c1nccs1.
What is the InChIKey of 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is ZUSLWJMAFXKZHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-15-12(13-16-7-8-17-13)9-10-3-5-11(14)6-4-10/h3-8,12,15H,2,9,14H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline?
4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 155014309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).