3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine

C18H20N2S — CID 104631907

IUPAC3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine
SMILESCNCC(Cc1nc2ccccc2s1)c1ccccc1C
InChIInChI=1S/C18H20N2S/c1-13-7-3-4-8-15(13)14(12-19-2)11-18-20-16-9-5-6-10-17(16)21-18/h3-10,14,19H,11-12H2,1-2H3
InChIKeyZDHYLHGIVROLGR-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.15
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine

3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine (PubChem CID 104631907) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine
PubChem CID104631907
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine
SMILESCNCC(Cc1nc2ccccc2s1)c1ccccc1C
InChIInChI=1S/C18H20N2S/c1-13-7-3-4-8-15(13)14(12-19-2)11-18-20-16-9-5-6-10-17(16)21-18/h3-10,14,19H,11-12H2,1-2H3
InChIKeyZDHYLHGIVROLGR-UHFFFAOYSA-N
XLogP4.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 82871636
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
[2-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)ethyl]hydrazine
CID 105325082
N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119900503
N-methyl-2-(2-methylphenyl)-3-trimethylsilylpropan-1-amine
CID 106323709
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol
CID 79818416
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
2-[2-(5-bromo-2-methylphenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460951
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine (CID 104631907) is 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine is CNCC(Cc1nc2ccccc2s1)c1ccccc1C.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine?
The InChIKey is ZDHYLHGIVROLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13-7-3-4-8-15(13)14(12-19-2)11-18-20-16-9-5-6-10-17(16)21-18/h3-10,14,19H,11-12H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine?
3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine has a molecular weight of 296.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-methylphenyl)propan-1-amine is sourced from PubChem (CID 104631907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).