4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine

C16H24N2OS — CID 82190317

IUPAC4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine
SMILESCC(C)(C)Cc1nc2c(OCCCCN)cccc2s1
InChIInChI=1S/C16H24N2OS/c1-16(2,3)11-14-18-15-12(19-10-5-4-9-17)7-6-8-13(15)20-14/h6-8H,4-5,9-11,17H2,1-3H3
InChIKeyKSTQONYLLWEBBB-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.00
Rot. Bonds6

About 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine

4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine (PubChem CID 82190317) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine.

Molecular Properties

Compound Name4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine
PubChem CID82190317
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine
SMILESCC(C)(C)Cc1nc2c(OCCCCN)cccc2s1
InChIInChI=1S/C16H24N2OS/c1-16(2,3)11-14-18-15-12(19-10-5-4-9-17)7-6-8-13(15)20-14/h6-8H,4-5,9-11,17H2,1-3H3
InChIKeyKSTQONYLLWEBBB-UHFFFAOYSA-N
XLogP4.00
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine with MolForge

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Related Compounds

4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine
CID 82190331
2-[(2-butyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190296
2-[(2-propyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190222
4-[(2-butan-2-yl-1,3-benzothiazol-4-yl)oxy]butan-1-amine
CID 82190245
3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
CID 82190183
(4-decoxy-1,3-benzothiazol-2-yl)hydrazine
CID 154476426
2-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)oxy]propan-2-amine
CID 82190144
3-(4-methyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106914
2-[(2-pyridin-3-yl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190401
3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid
CID 82190277
4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile
CID 11390945
2-pentyl-1,3-benzothiazol-4-amine
CID 69228766

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine?
The IUPAC name of 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine (CID 82190317) is 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine.
What is the SMILES notation for 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine?
The canonical SMILES for 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine is CC(C)(C)Cc1nc2c(OCCCCN)cccc2s1.
What is the InChIKey of 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine?
The InChIKey is KSTQONYLLWEBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-16(2,3)11-14-18-15-12(19-10-5-4-9-17)7-6-8-13(15)20-14/h6-8H,4-5,9-11,17H2,1-3H3.
What are the key properties of 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine?
4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine has a molecular weight of 292.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine is sourced from PubChem (CID 82190317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).