1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine

C17H18N2S — CID 79819169

IUPAC1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
SMILESCc1ccc(C(C)(N)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18N2S/c1-12-7-9-13(10-8-12)17(2,18)11-16-19-14-5-3-4-6-15(14)20-16/h3-10H,11,18H2,1-2H3
InChIKeyGVZMCMPYUSETOH-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.02
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine

1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine (PubChem CID 79819169) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
PubChem CID79819169
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
SMILESCc1ccc(C(C)(N)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18N2S/c1-12-7-9-13(10-8-12)17(2,18)11-16-19-14-5-3-4-6-15(14)20-16/h3-10H,11,18H2,1-2H3
InChIKeyGVZMCMPYUSETOH-UHFFFAOYSA-N
XLogP4.02
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
2-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 79142285
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine (CID 79819169) is 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine is Cc1ccc(C(C)(N)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine?
The InChIKey is GVZMCMPYUSETOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-7-9-13(10-8-12)17(2,18)11-16-19-14-5-3-4-6-15(14)20-16/h3-10H,11,18H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine?
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine has a molecular weight of 282.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine is sourced from PubChem (CID 79819169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).