N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride

C12H21ClN2S — CID 3059982

IUPACN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride
SMILESCc1nc2c(s1)CCC(CNC(C)C)C2.Cl
InChIInChI=1S/C12H20N2S.ClH/c1-8(2)13-7-10-4-5-12-11(6-10)14-9(3)15-12;/h8,10,13H,4-7H2,1-3H3;1H
InChIKeyASITZMVPVWKRNR-UHFFFAOYSA-N
MW260.83 g/mol
LogP2.98
Rot. Bonds3

About N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride

N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride (PubChem CID 3059982) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride
PubChem CID3059982
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC NameN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride
SMILESCc1nc2c(s1)CCC(CNC(C)C)C2.Cl
InChIInChI=1S/C12H20N2S.ClH/c1-8(2)13-7-10-4-5-12-11(6-10)14-9(3)15-12;/h8,10,13H,4-7H2,1-3H3;1H
InChIKeyASITZMVPVWKRNR-UHFFFAOYSA-N
XLogP2.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride?
The IUPAC name of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride (CID 3059982) is N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride is Cc1nc2c(s1)CCC(CNC(C)C)C2.Cl.
What is the InChIKey of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride?
The InChIKey is ASITZMVPVWKRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S.ClH/c1-8(2)13-7-10-4-5-12-11(6-10)14-9(3)15-12;/h8,10,13H,4-7H2,1-3H3;1H.
What are the key properties of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride?
N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride has a molecular weight of 260.83 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 3059982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).