2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine

C14H21N3S — CID 66355507

IUPAC2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1snc2ccccc12
InChIInChI=1S/C14H21N3S/c1-10(2)13(9-17(3)4)15-14-11-7-5-6-8-12(11)16-18-14/h5-8,10,13,15H,9H2,1-4H3
InChIKeyNOWLDBKTCOZCRJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.29
Rot. Bonds5

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

2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 66355507) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID66355507
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1snc2ccccc12
InChIInChI=1S/C14H21N3S/c1-10(2)13(9-17(3)4)15-14-11-7-5-6-8-12(11)16-18-14/h5-8,10,13,15H,9H2,1-4H3
InChIKeyNOWLDBKTCOZCRJ-UHFFFAOYSA-N
XLogP3.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 66355507) is 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)Nc1snc2ccccc12.
What is the InChIKey of 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is NOWLDBKTCOZCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10(2)13(9-17(3)4)15-14-11-7-5-6-8-12(11)16-18-14/h5-8,10,13,15H,9H2,1-4H3.
What are the key properties of 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 263.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 66355507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).