N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine

C14H20N2S — CID 43204584

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1nc2ccccc2s1
InChIInChI=1S/C14H20N2S/c1-4-10(2)11(3)15-9-14-16-12-7-5-6-8-13(12)17-14/h5-8,10-11,15H,4,9H2,1-3H3
InChIKeyNWGWTDZALLRSAJ-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.82
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine

N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine (PubChem CID 43204584) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
PubChem CID43204584
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1nc2ccccc2s1
InChIInChI=1S/C14H20N2S/c1-4-10(2)11(3)15-9-14-16-12-7-5-6-8-13(12)17-14/h5-8,10-11,15H,4,9H2,1-3H3
InChIKeyNWGWTDZALLRSAJ-UHFFFAOYSA-N
XLogP3.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine
CID 106230034
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95759659
N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64629909
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43109519

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine (CID 43204584) is N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine is CCC(C)C(C)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine?
The InChIKey is NWGWTDZALLRSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-4-10(2)11(3)15-9-14-16-12-7-5-6-8-13(12)17-14/h5-8,10-11,15H,4,9H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine?
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine has a molecular weight of 248.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine is sourced from PubChem (CID 43204584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).