N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine

C13H19N3S — CID 39106454

IUPACN-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc2nc(CN)sc2c1
InChIInChI=1S/C13H19N3S/c1-3-16(4-2)9-10-5-6-11-12(7-10)17-13(8-14)15-11/h5-7H,3-4,8-9,14H2,1-2H3
InChIKeyDCTKGZZOTJUHMF-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.60
Rot. Bonds5

About N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine

N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine (PubChem CID 39106454) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine
PubChem CID39106454
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc2nc(CN)sc2c1
InChIInChI=1S/C13H19N3S/c1-3-16(4-2)9-10-5-6-11-12(7-10)17-13(8-14)15-11/h5-7H,3-4,8-9,14H2,1-2H3
InChIKeyDCTKGZZOTJUHMF-UHFFFAOYSA-N
XLogP2.60
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine (CID 39106454) is N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine is CCN(CC)Cc1ccc2nc(CN)sc2c1.
What is the InChIKey of N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine?
The InChIKey is DCTKGZZOTJUHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-16(4-2)9-10-5-6-11-12(7-10)17-13(8-14)15-11/h5-7H,3-4,8-9,14H2,1-2H3.
What are the key properties of N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine?
N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine has a molecular weight of 249.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 39106454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).