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

C13H23ClN2S — CID 3059980

IUPACN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCC1CCCc2sc(C)nc21.Cl
InChIInChI=1S/C13H22N2S.ClH/c1-3-4-8-14-9-11-6-5-7-12-13(11)15-10(2)16-12;/h11,14H,3-9H2,1-2H3;1H
InChIKeyPKYRDAMACZRXOE-UHFFFAOYSA-N
MW274.86 g/mol
LogP3.68
Rot. Bonds5

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

N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride (PubChem CID 3059980) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride
PubChem CID3059980
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC NameN-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCC1CCCc2sc(C)nc21.Cl
InChIInChI=1S/C13H22N2S.ClH/c1-3-4-8-14-9-11-6-5-7-12-13(11)15-10(2)16-12;/h11,14H,3-9H2,1-2H3;1H
InChIKeyPKYRDAMACZRXOE-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride (CID 3059980) is N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride is CCCCNCC1CCCc2sc(C)nc21.Cl.
What is the InChIKey of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride?
The InChIKey is PKYRDAMACZRXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S.ClH/c1-3-4-8-14-9-11-6-5-7-12-13(11)15-10(2)16-12;/h11,14H,3-9H2,1-2H3;1H.
What are the key properties of N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride?
N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]butan-1-amine;hydrochloride has a molecular weight of 274.86 g/mol, XLogP of 3.68, 5 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-4-yl)methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 3059980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).