3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine

C12H16N2OS — CID 82189832

IUPAC3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
SMILESCCc1nc2ccc(OCCCN)cc2s1
InChIInChI=1S/C12H16N2OS/c1-2-12-14-10-5-4-9(8-11(10)16-12)15-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyRFVGZEXNDWWWEN-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.59
Rot. Bonds5

About 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine

3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine (PubChem CID 82189832) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
PubChem CID82189832
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
SMILESCCc1nc2ccc(OCCCN)cc2s1
InChIInChI=1S/C12H16N2OS/c1-2-12-14-10-5-4-9(8-11(10)16-12)15-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyRFVGZEXNDWWWEN-UHFFFAOYSA-N
XLogP2.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.59
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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Related Compounds

3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
CID 82189843
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
CID 146458304
3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 81072937
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
2-[(6-methoxy-1,3-benzothiazol-2-yl)methoxy]ethanamine
CID 79512407
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
6-(2-fluoroethoxy)-1,3-benzothiazol-2-amine
CID 59282924

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine?
The IUPAC name of 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine (CID 82189832) is 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine.
What is the SMILES notation for 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine?
The canonical SMILES for 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine is CCc1nc2ccc(OCCCN)cc2s1.
What is the InChIKey of 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine?
The InChIKey is RFVGZEXNDWWWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-12-14-10-5-4-9(8-11(10)16-12)15-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine?
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine has a molecular weight of 236.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine is sourced from PubChem (CID 82189832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).