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

C15H22N2S — CID 66355964

IUPAC1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1snc2ccccc12)C(C)C
InChIInChI=1S/C15H22N2S/c1-4-9-16-14(11(2)3)10-15-12-7-5-6-8-13(12)17-18-15/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeyWPNWQCYYWRAVFE-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.86
Rot. Bonds6

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

1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine (PubChem CID 66355964) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine
PubChem CID66355964
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1snc2ccccc12)C(C)C
InChIInChI=1S/C15H22N2S/c1-4-9-16-14(11(2)3)10-15-12-7-5-6-8-13(12)17-18-15/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeyWPNWQCYYWRAVFE-UHFFFAOYSA-N
XLogP3.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine?
The IUPAC name of 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine (CID 66355964) is 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine is CCCNC(Cc1snc2ccccc12)C(C)C.
What is the InChIKey of 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine?
The InChIKey is WPNWQCYYWRAVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-4-9-16-14(11(2)3)10-15-12-7-5-6-8-13(12)17-18-15/h5-8,11,14,16H,4,9-10H2,1-3H3.
What are the key properties of 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine?
1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine has a molecular weight of 262.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzothiazol-3-yl)-3-methyl-N-propylbutan-2-amine is sourced from PubChem (CID 66355964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).