2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine

C20H24N2OS — CID 83976275

IUPAC2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
SMILESCC(C)COc1ccc(CC(CN)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H24N2OS/c1-14(2)13-23-17-9-7-15(8-10-17)11-16(12-21)20-22-18-5-3-4-6-19(18)24-20/h3-10,14,16H,11-13,21H2,1-2H3
InChIKeyZSAVBCQHBDIYIZ-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.62
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine

2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine (PubChem CID 83976275) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
PubChem CID83976275
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine
SMILESCC(C)COc1ccc(CC(CN)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H24N2OS/c1-14(2)13-23-17-9-7-15(8-10-17)11-16(12-21)20-22-18-5-3-4-6-19(18)24-20/h3-10,14,16H,11-13,21H2,1-2H3
InChIKeyZSAVBCQHBDIYIZ-UHFFFAOYSA-N
XLogP4.62
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine (CID 83976275) is 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine is CC(C)COc1ccc(CC(CN)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine?
The InChIKey is ZSAVBCQHBDIYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-14(2)13-23-17-9-7-15(8-10-17)11-16(12-21)20-22-18-5-3-4-6-19(18)24-20/h3-10,14,16H,11-13,21H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine?
2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine has a molecular weight of 340.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]propan-1-amine is sourced from PubChem (CID 83976275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).