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

C13H18N2OS — CID 82190183

IUPAC3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
SMILESCC(C)c1nc2c(OCCCN)cccc2s1
InChIInChI=1S/C13H18N2OS/c1-9(2)13-15-12-10(16-8-4-7-14)5-3-6-11(12)17-13/h3,5-6,9H,4,7-8,14H2,1-2H3
InChIKeyOXSPVBNWVLQAFP-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.15
Rot. Bonds5

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

3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine (PubChem CID 82190183) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
PubChem CID82190183
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
SMILESCC(C)c1nc2c(OCCCN)cccc2s1
InChIInChI=1S/C13H18N2OS/c1-9(2)13-15-12-10(16-8-4-7-14)5-3-6-11(12)17-13/h3,5-6,9H,4,7-8,14H2,1-2H3
InChIKeyOXSPVBNWVLQAFP-UHFFFAOYSA-N
XLogP3.15
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine?
The IUPAC name of 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine (CID 82190183) is 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine.
What is the SMILES notation for 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine?
The canonical SMILES for 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine is CC(C)c1nc2c(OCCCN)cccc2s1.
What is the InChIKey of 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine?
The InChIKey is OXSPVBNWVLQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(2)13-15-12-10(16-8-4-7-14)5-3-6-11(12)17-13/h3,5-6,9H,4,7-8,14H2,1-2H3.
What are the key properties of 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine?
3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine has a molecular weight of 250.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine is sourced from PubChem (CID 82190183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).