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

C14H20N2OS — CID 82189964

IUPAC3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
SMILESCCCCc1nc2ccc(OCCCN)cc2s1
InChIInChI=1S/C14H20N2OS/c1-2-3-5-14-16-12-7-6-11(10-13(12)18-14)17-9-4-8-15/h6-7,10H,2-5,8-9,15H2,1H3
InChIKeyMLFRENVZLPZQCD-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.37
Rot. Bonds7

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

3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine (PubChem CID 82189964) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
PubChem CID82189964
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
SMILESCCCCc1nc2ccc(OCCCN)cc2s1
InChIInChI=1S/C14H20N2OS/c1-2-3-5-14-16-12-7-6-11(10-13(12)18-14)17-9-4-8-15/h6-7,10H,2-5,8-9,15H2,1H3
InChIKeyMLFRENVZLPZQCD-UHFFFAOYSA-N
XLogP3.37
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.37
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-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189959
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
3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
CID 146458304
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]-2-methylpropanoic acid
CID 82189961
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
1-[(2-propyl-1,3-benzothiazol-6-yl)oxy]propan-2-ol
CID 82189904

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine?
The IUPAC name of 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine (CID 82189964) is 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine.
What is the SMILES notation for 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine?
The canonical SMILES for 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine is CCCCc1nc2ccc(OCCCN)cc2s1.
What is the InChIKey of 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine?
The InChIKey is MLFRENVZLPZQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-2-3-5-14-16-12-7-6-11(10-13(12)18-14)17-9-4-8-15/h6-7,10H,2-5,8-9,15H2,1H3.
What are the key properties of 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine?
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine has a molecular weight of 264.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine is sourced from PubChem (CID 82189964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).