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

C16H16N2OS — CID 62597588

IUPAC3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
SMILESNCCCOc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2OS/c17-10-3-11-19-13-8-6-12(7-9-13)16-18-14-4-1-2-5-15(14)20-16/h1-2,4-9H,3,10-11,17H2
InChIKeyOVTGRUCMSUORBV-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.69
Rot. Bonds5

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

3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine (PubChem CID 62597588) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
PubChem CID62597588
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
SMILESNCCCOc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2OS/c17-10-3-11-19-13-8-6-12(7-9-13)16-18-14-4-1-2-5-15(14)20-16/h1-2,4-9H,3,10-11,17H2
InChIKeyOVTGRUCMSUORBV-UHFFFAOYSA-N
XLogP3.69
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.69
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-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine (CID 62597588) is 3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine is NCCCOc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine?
The InChIKey is OVTGRUCMSUORBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c17-10-3-11-19-13-8-6-12(7-9-13)16-18-14-4-1-2-5-15(14)20-16/h1-2,4-9H,3,10-11,17H2.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine?
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine has a molecular weight of 284.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 62597588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).