3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine

C13H18N2S — CID 79818843

IUPAC3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
SMILESCCC(N)(CC)Cc1nc2ccccc2s1
InChIInChI=1S/C13H18N2S/c1-3-13(14,4-2)9-12-15-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9,14H2,1-2H3
InChIKeyWRDDFPPWXAEUSA-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.36
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine

3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine (PubChem CID 79818843) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
PubChem CID79818843
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
SMILESCCC(N)(CC)Cc1nc2ccccc2s1
InChIInChI=1S/C13H18N2S/c1-3-13(14,4-2)9-12-15-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9,14H2,1-2H3
InChIKeyWRDDFPPWXAEUSA-UHFFFAOYSA-N
XLogP3.36
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol
CID 104632367
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine (CID 79818843) is 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine is CCC(N)(CC)Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine?
The InChIKey is WRDDFPPWXAEUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-3-13(14,4-2)9-12-15-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9,14H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine?
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine has a molecular weight of 234.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine is sourced from PubChem (CID 79818843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).