2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline

C16H16N2S — CID 107273677

IUPAC2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline
SMILESCc1cccc2sc(CCc3ccccc3N)nc12
InChIInChI=1S/C16H16N2S/c1-11-5-4-8-14-16(11)18-15(19-14)10-9-12-6-2-3-7-13(12)17/h2-8H,9-10,17H2,1H3
InChIKeyUTJMTNZUIYSJRA-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.97
Rot. Bonds3

About 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline

2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline (PubChem CID 107273677) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline
PubChem CID107273677
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline
SMILESCc1cccc2sc(CCc3ccccc3N)nc12
InChIInChI=1S/C16H16N2S/c1-11-5-4-8-14-16(11)18-15(19-14)10-9-12-6-2-3-7-13(12)17/h2-8H,9-10,17H2,1H3
InChIKeyUTJMTNZUIYSJRA-UHFFFAOYSA-N
XLogP3.97
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106914
2-(3-chloropropyl)-4-methyl-1,3-benzothiazole
CID 79147271
ethane;2-ethyl-4-methyl-1,3-benzothiazole
CID 91212419
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82472251
2-pentyl-1,3-benzothiazol-4-amine
CID 69228766
N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79146362
4-[1-(4-methyl-1,3-benzothiazol-2-yl)propan-2-yl]aniline
CID 104503124
5-[2-(2-aminophenyl)ethyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82480391
2-methoxy-3-(4-methyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 103157445
N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
CID 79146631
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
2,4-didecyl-1,3-benzothiazole;thiohydroxylamine
CID 175215426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline?
The IUPAC name of 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline (CID 107273677) is 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline is Cc1cccc2sc(CCc3ccccc3N)nc12.
What is the InChIKey of 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline?
The InChIKey is UTJMTNZUIYSJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-11-5-4-8-14-16(11)18-15(19-14)10-9-12-6-2-3-7-13(12)17/h2-8H,9-10,17H2,1H3.
What are the key properties of 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline?
2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline has a molecular weight of 268.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 107273677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).