(2-octyl-1,3-benzothiazol-6-yl)methanamine

C16H24N2S — CID 143097455

IUPAC(2-octyl-1,3-benzothiazol-6-yl)methanamine
SMILESCCCCCCCCc1nc2ccc(CN)cc2s1
InChIInChI=1S/C16H24N2S/c1-2-3-4-5-6-7-8-16-18-14-10-9-13(12-17)11-15(14)19-16/h9-11H,2-8,12,17H2,1H3
InChIKeyWMYFCDJMQCNXHS-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.66
Rot. Bonds8

About (2-octyl-1,3-benzothiazol-6-yl)methanamine

(2-octyl-1,3-benzothiazol-6-yl)methanamine (PubChem CID 143097455) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is (2-octyl-1,3-benzothiazol-6-yl)methanamine.

Molecular Properties

Compound Name(2-octyl-1,3-benzothiazol-6-yl)methanamine
PubChem CID143097455
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name(2-octyl-1,3-benzothiazol-6-yl)methanamine
SMILESCCCCCCCCc1nc2ccc(CN)cc2s1
InChIInChI=1S/C16H24N2S/c1-2-3-4-5-6-7-8-16-18-14-10-9-13(12-17)11-15(14)19-16/h9-11H,2-8,12,17H2,1H3
InChIKeyWMYFCDJMQCNXHS-UHFFFAOYSA-N
XLogP4.66
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.66
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 (2-octyl-1,3-benzothiazol-6-yl)methanamine?
The IUPAC name of (2-octyl-1,3-benzothiazol-6-yl)methanamine (CID 143097455) is (2-octyl-1,3-benzothiazol-6-yl)methanamine.
What is the SMILES notation for (2-octyl-1,3-benzothiazol-6-yl)methanamine?
The canonical SMILES for (2-octyl-1,3-benzothiazol-6-yl)methanamine is CCCCCCCCc1nc2ccc(CN)cc2s1.
What is the InChIKey of (2-octyl-1,3-benzothiazol-6-yl)methanamine?
The InChIKey is WMYFCDJMQCNXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-3-4-5-6-7-8-16-18-14-10-9-13(12-17)11-15(14)19-16/h9-11H,2-8,12,17H2,1H3.
What are the key properties of (2-octyl-1,3-benzothiazol-6-yl)methanamine?
(2-octyl-1,3-benzothiazol-6-yl)methanamine has a molecular weight of 276.45 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octyl-1,3-benzothiazol-6-yl)methanamine is sourced from PubChem (CID 143097455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).