N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine

C12H15ClN2S — CID 79873391

IUPACN-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H15ClN2S/c1-3-6-14-8(2)12-15-10-5-4-9(13)7-11(10)16-12/h4-5,7-8,14H,3,6H2,1-2H3
InChIKeyCLDGXMCYUCTYFC-UHFFFAOYSA-N
MW254.79 g/mol
LogP4.01
Rot. Bonds4

About N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine

N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine (PubChem CID 79873391) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
PubChem CID79873391
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC NameN-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H15ClN2S/c1-3-6-14-8(2)12-15-10-5-4-9(13)7-11(10)16-12/h4-5,7-8,14H,3,6H2,1-2H3
InChIKeyCLDGXMCYUCTYFC-UHFFFAOYSA-N
XLogP4.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(6-methyl-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79872914
N-[1-(6-ethoxy-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79873288
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate
CID 79529044
1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine
CID 60671755
5-chloro-2-pentan-2-yl-1,3-benzothiazole
CID 91375937
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254
6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
CID 79528975
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine (CID 79873391) is N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine is CCCNC(C)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine?
The InChIKey is CLDGXMCYUCTYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-3-6-14-8(2)12-15-10-5-4-9(13)7-11(10)16-12/h4-5,7-8,14H,3,6H2,1-2H3.
What are the key properties of N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine?
N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine has a molecular weight of 254.79 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 79873391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).