3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine

C16H24N2S — CID 66355113

IUPAC3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(c1snc2ccccc12)C(C)C
InChIInChI=1S/C16H24N2S/c1-5-10-17-12(4)15(11(2)3)16-13-8-6-7-9-14(13)18-19-16/h6-9,11-12,15,17H,5,10H2,1-4H3
InChIKeyDOHKJSOWGOACMW-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.42
Rot. Bonds6

About 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine

3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine (PubChem CID 66355113) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine
PubChem CID66355113
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(c1snc2ccccc12)C(C)C
InChIInChI=1S/C16H24N2S/c1-5-10-17-12(4)15(11(2)3)16-13-8-6-7-9-14(13)18-19-16/h6-9,11-12,15,17H,5,10H2,1-4H3
InChIKeyDOHKJSOWGOACMW-UHFFFAOYSA-N
XLogP4.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine?
The IUPAC name of 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine (CID 66355113) is 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine.
What is the SMILES notation for 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine?
The canonical SMILES for 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine is CCCNC(C)C(c1snc2ccccc12)C(C)C.
What is the InChIKey of 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine?
The InChIKey is DOHKJSOWGOACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-5-10-17-12(4)15(11(2)3)16-13-8-6-7-9-14(13)18-19-16/h6-9,11-12,15,17H,5,10H2,1-4H3.
What are the key properties of 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine?
3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine has a molecular weight of 276.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine is sourced from PubChem (CID 66355113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).