1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride

C13H23ClN2S — CID 3059966

IUPAC1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride
SMILESCCCCc1nc2c(s1)CCCC2CNC.Cl
InChIInChI=1S/C13H22N2S.ClH/c1-3-4-8-12-15-13-10(9-14-2)6-5-7-11(13)16-12;/h10,14H,3-9H2,1-2H3;1H
InChIKeyABSFHFWPLFZPRA-UHFFFAOYSA-N
MW274.86 g/mol
LogP3.55
Rot. Bonds5

About 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride

1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride (PubChem CID 3059966) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride
PubChem CID3059966
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC Name1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride
SMILESCCCCc1nc2c(s1)CCCC2CNC.Cl
InChIInChI=1S/C13H22N2S.ClH/c1-3-4-8-12-15-13-10(9-14-2)6-5-7-11(13)16-12;/h10,14H,3-9H2,1-2H3;1H
InChIKeyABSFHFWPLFZPRA-UHFFFAOYSA-N
XLogP3.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride (CID 3059966) is 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride is CCCCc1nc2c(s1)CCCC2CNC.Cl.
What is the InChIKey of 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride?
The InChIKey is ABSFHFWPLFZPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S.ClH/c1-3-4-8-12-15-13-10(9-14-2)6-5-7-11(13)16-12;/h10,14H,3-9H2,1-2H3;1H.
What are the key properties of 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride?
1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride has a molecular weight of 274.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 3059966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).