1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine

C16H15ClN2OS — CID 105169677

IUPAC1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
SMILESNC(COc1ccc(Cl)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H15ClN2OS/c17-11-5-7-13(8-6-11)20-10-12(18)9-16-19-14-3-1-2-4-15(14)21-16/h1-8,12H,9-10,18H2
InChIKeyZZBBZSXICWXLCN-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.90
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine

1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine (PubChem CID 105169677) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
PubChem CID105169677
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
SMILESNC(COc1ccc(Cl)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H15ClN2OS/c17-11-5-7-13(8-6-11)20-10-12(18)9-16-19-14-3-1-2-4-15(14)21-16/h1-8,12H,9-10,18H2
InChIKeyZZBBZSXICWXLCN-UHFFFAOYSA-N
XLogP3.90
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine
CID 71198623
1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
CID 79818856
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105016124
1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine
CID 103148841
1-(4-chlorophenoxy)-3-(2-chlorophenyl)propan-2-amine
CID 105096248

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine (CID 105169677) is 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine is NC(COc1ccc(Cl)cc1)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine?
The InChIKey is ZZBBZSXICWXLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c17-11-5-7-13(8-6-11)20-10-12(18)9-16-19-14-3-1-2-4-15(14)21-16/h1-8,12H,9-10,18H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine?
1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine has a molecular weight of 318.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine is sourced from PubChem (CID 105169677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).