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

C17H18N2OS — CID 82190331

IUPAC4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine
SMILESNCCCCOc1cccc2sc(-c3ccccc3)nc12
InChIInChI=1S/C17H18N2OS/c18-11-4-5-12-20-14-9-6-10-15-16(14)19-17(21-15)13-7-2-1-3-8-13/h1-3,6-10H,4-5,11-12,18H2
InChIKeyBDKBGJBNOZKUJC-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.08
Rot. Bonds6

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

4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine (PubChem CID 82190331) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine.

Molecular Properties

Compound Name4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine
PubChem CID82190331
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine
SMILESNCCCCOc1cccc2sc(-c3ccccc3)nc12
InChIInChI=1S/C17H18N2OS/c18-11-4-5-12-20-14-9-6-10-15-16(14)19-17(21-15)13-7-2-1-3-8-13/h1-3,6-10H,4-5,11-12,18H2
InChIKeyBDKBGJBNOZKUJC-UHFFFAOYSA-N
XLogP4.08
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.08
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

2-[(2-pyridin-3-yl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190401
4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine
CID 82190317
1-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]propan-2-ol
CID 82190338
2-[[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]oxy]ethanol
CID 82190371
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
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
2-methyl-1-[(2-pyridin-3-yl-1,3-benzothiazol-4-yl)oxy]propan-2-amine
CID 82190405
2-[(2-butyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190296
4-(2-phenylphenoxy)butan-1-amine;hydrochloride
CID 3046513
2-[(2-propyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190222
1-[[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]oxy]propan-2-ol
CID 82190372

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine?
The IUPAC name of 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine (CID 82190331) is 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine.
What is the SMILES notation for 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine?
The canonical SMILES for 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine is NCCCCOc1cccc2sc(-c3ccccc3)nc12.
What is the InChIKey of 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine?
The InChIKey is BDKBGJBNOZKUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-11-4-5-12-20-14-9-6-10-15-16(14)19-17(21-15)13-7-2-1-3-8-13/h1-3,6-10H,4-5,11-12,18H2.
What are the key properties of 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine?
4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine has a molecular weight of 298.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]butan-1-amine is sourced from PubChem (CID 82190331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).