3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine

C16H24N2OS — CID 39107285

IUPAC3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCCCCCCOc1ccc2nc(CCCN)sc2c1
InChIInChI=1S/C16H24N2OS/c1-2-3-4-5-11-19-13-8-9-14-15(12-13)20-16(18-14)7-6-10-17/h8-9,12H,2-7,10-11,17H2,1H3
InChIKeyBLIJSCCMBBTDQZ-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.15
Rot. Bonds9

About 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine

3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 39107285) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID39107285
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCCCCCCOc1ccc2nc(CCCN)sc2c1
InChIInChI=1S/C16H24N2OS/c1-2-3-4-5-11-19-13-8-9-14-15(12-13)20-16(18-14)7-6-10-17/h8-9,12H,2-7,10-11,17H2,1H3
InChIKeyBLIJSCCMBBTDQZ-UHFFFAOYSA-N
XLogP4.15
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.15
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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Related Compounds

3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
CID 58729688
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
CID 82189843
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189959
3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
CID 146458304
2-(3-aminopropyl)-1,3-benzothiazol-6-ol
CID 39106581
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695

Frequently Asked Questions

What is the IUPAC name of 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine (CID 39107285) is 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine is CCCCCCOc1ccc2nc(CCCN)sc2c1.
What is the InChIKey of 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is BLIJSCCMBBTDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-3-4-5-11-19-13-8-9-14-15(12-13)20-16(18-14)7-6-10-17/h8-9,12H,2-7,10-11,17H2,1H3.
What are the key properties of 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine?
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine has a molecular weight of 292.45 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 39107285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).