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

C12H16N2OS — CID 39106663

IUPAC3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCCOc1ccc2nc(CCCN)sc2c1
InChIInChI=1S/C12H16N2OS/c1-2-15-9-5-6-10-11(8-9)16-12(14-10)4-3-7-13/h5-6,8H,2-4,7,13H2,1H3
InChIKeyOVFCGYSDLKILPK-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.59
Rot. Bonds5

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

3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 39106663) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID39106663
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCCOc1ccc2nc(CCCN)sc2c1
InChIInChI=1S/C12H16N2OS/c1-2-15-9-5-6-10-11(8-9)16-12(14-10)4-3-7-13/h5-6,8H,2-4,7,13H2,1H3
InChIKeyOVFCGYSDLKILPK-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

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Related Compounds

3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
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-amine
CID 82189832
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
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
2-(3-aminopropyl)-1,3-benzothiazol-6-ol
CID 39106581
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
4-(6-ethoxy-1,3-benzothiazol-2-yl)pentan-1-amine
CID 113441133
3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 39107354
2-(6-phenylmethoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106719
N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine
CID 123503017

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine (CID 39106663) is 3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine is CCOc1ccc2nc(CCCN)sc2c1.
What is the InChIKey of 3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is OVFCGYSDLKILPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-15-9-5-6-10-11(8-9)16-12(14-10)4-3-7-13/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine?
3-(6-ethoxy-1,3-benzothiazol-2-yl)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-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 39106663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).