4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride

C13H17ClN2S — CID 120558544

IUPAC4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride
SMILESCCc1nc(Cc2ccc(N)cc2)sc1C.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-3-12-9(2)16-13(15-12)8-10-4-6-11(14)7-5-10;/h4-7H,3,8,14H2,1-2H3;1H
InChIKeyHYIDMDNOAIYQBA-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.61
Rot. Bonds3

About 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride

4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride (PubChem CID 120558544) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride
PubChem CID120558544
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride
SMILESCCc1nc(Cc2ccc(N)cc2)sc1C.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-3-12-9(2)16-13(15-12)8-10-4-6-11(14)7-5-10;/h4-7H,3,8,14H2,1-2H3;1H
InChIKeyHYIDMDNOAIYQBA-UHFFFAOYSA-N
XLogP3.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride?
The IUPAC name of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride (CID 120558544) is 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride?
The canonical SMILES for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride is CCc1nc(Cc2ccc(N)cc2)sc1C.Cl.
What is the InChIKey of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride?
The InChIKey is HYIDMDNOAIYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.ClH/c1-3-12-9(2)16-13(15-12)8-10-4-6-11(14)7-5-10;/h4-7H,3,8,14H2,1-2H3;1H.
What are the key properties of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride?
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride has a molecular weight of 268.81 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride is sourced from PubChem (CID 120558544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).