2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine

C17H18N2OS — CID 62597898

IUPAC2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine
SMILESCNCC(C)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c1-12(11-18-2)20-15-9-5-3-7-13(15)17-19-14-8-4-6-10-16(14)21-17/h3-10,12,18H,11H2,1-2H3
InChIKeyFJGXVTJZUBDQJQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine

2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine (PubChem CID 62597898) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine
PubChem CID62597898
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine
SMILESCNCC(C)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c1-12(11-18-2)20-15-9-5-3-7-13(15)17-19-14-8-4-6-10-16(14)21-17/h3-10,12,18H,11H2,1-2H3
InChIKeyFJGXVTJZUBDQJQ-UHFFFAOYSA-N
XLogP3.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine (CID 62597898) is 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine is CNCC(C)Oc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine?
The InChIKey is FJGXVTJZUBDQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12(11-18-2)20-15-9-5-3-7-13(15)17-19-14-8-4-6-10-16(14)21-17/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine?
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine has a molecular weight of 298.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 62597898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).