3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine

C13H19N3S — CID 106357564

IUPAC3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine
SMILESCC(C)C(CCN)Nc1snc2ccccc12
InChIInChI=1S/C13H19N3S/c1-9(2)11(7-8-14)15-13-10-5-3-4-6-12(10)16-17-13/h3-6,9,11,15H,7-8,14H2,1-2H3
InChIKeyIEUQOKHJFWKOLO-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.08
Rot. Bonds5

About 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine

3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine (PubChem CID 106357564) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine
PubChem CID106357564
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine
SMILESCC(C)C(CCN)Nc1snc2ccccc12
InChIInChI=1S/C13H19N3S/c1-9(2)11(7-8-14)15-13-10-5-3-4-6-12(10)16-17-13/h3-6,9,11,15H,7-8,14H2,1-2H3
InChIKeyIEUQOKHJFWKOLO-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine?
The IUPAC name of 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine (CID 106357564) is 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine.
What is the SMILES notation for 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine?
The canonical SMILES for 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine is CC(C)C(CCN)Nc1snc2ccccc12.
What is the InChIKey of 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine?
The InChIKey is IEUQOKHJFWKOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9(2)11(7-8-14)15-13-10-5-3-4-6-12(10)16-17-13/h3-6,9,11,15H,7-8,14H2,1-2H3.
What are the key properties of 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine?
3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine has a molecular weight of 249.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine is sourced from PubChem (CID 106357564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).