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

C13H17N3S — CID 63825390

IUPAC4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline
SMILESNc1ccc(CCNCCc2cscn2)cc1
InChIInChI=1S/C13H17N3S/c14-12-3-1-11(2-4-12)5-7-15-8-6-13-9-17-10-16-13/h1-4,9-10,15H,5-8,14H2
InChIKeyCKXPTEVOIHCYOP-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.10
Rot. Bonds6

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

4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline (PubChem CID 63825390) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline
PubChem CID63825390
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline
SMILESNc1ccc(CCNCCc2cscn2)cc1
InChIInChI=1S/C13H17N3S/c14-12-3-1-11(2-4-12)5-7-15-8-6-13-9-17-10-16-13/h1-4,9-10,15H,5-8,14H2
InChIKeyCKXPTEVOIHCYOP-UHFFFAOYSA-N
XLogP2.10
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-2-(1,3-thiazol-4-yl)acetamide
CID 110483325
2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115683711
1-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]cyclobutan-1-amine
CID 79842978
N-(pyrrolidin-2-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63823778
5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 79713294
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81145010
2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 63830413
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
3-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]naphthalen-2-amine
CID 63824853
N-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63829197
4-N-[2-(1,3-thiazol-4-yl)ethyl]quinoline-4,7-diamine
CID 103001214

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline?
The IUPAC name of 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline (CID 63825390) is 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline.
What is the SMILES notation for 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline?
The canonical SMILES for 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline is Nc1ccc(CCNCCc2cscn2)cc1.
What is the InChIKey of 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline?
The InChIKey is CKXPTEVOIHCYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-12-3-1-11(2-4-12)5-7-15-8-6-13-9-17-10-16-13/h1-4,9-10,15H,5-8,14H2.
What are the key properties of 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline?
4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline is sourced from PubChem (CID 63825390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).