2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine

C15H18N2S — CID 113421285

IUPAC2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine
SMILESCNCC(C)c1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C15H18N2S/c1-10(9-16-2)15-17-14-12-6-4-3-5-11(12)7-8-13(14)18-15/h3-6,10,16H,7-9H2,1-2H3
InChIKeyHVXFHHCRKOYLIG-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.23
Rot. Bonds3

About 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine

2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine (PubChem CID 113421285) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine
PubChem CID113421285
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine
SMILESCNCC(C)c1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C15H18N2S/c1-10(9-16-2)15-17-14-12-6-4-3-5-11(12)7-8-13(14)18-15/h3-6,10,16H,7-9H2,1-2H3
InChIKeyHVXFHHCRKOYLIG-UHFFFAOYSA-N
XLogP3.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine (CID 113421285) is 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine is CNCC(C)c1nc2c(s1)CCc1ccccc1-2.
What is the InChIKey of 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine?
The InChIKey is HVXFHHCRKOYLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-10(9-16-2)15-17-14-12-6-4-3-5-11(12)7-8-13(14)18-15/h3-6,10,16H,7-9H2,1-2H3.
What are the key properties of 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine?
2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine has a molecular weight of 258.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 113421285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).