N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine

C18H20N2S — CID 43226409

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
SMILESCC(C)C(NCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H20N2S/c1-13(2)18(14-8-4-3-5-9-14)19-12-17-20-15-10-6-7-11-16(15)21-17/h3-11,13,18-19H,12H2,1-2H3
InChIKeyXKAUIYHJOJSDCJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.78
Rot. Bonds5

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

N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine (PubChem CID 43226409) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
PubChem CID43226409
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
SMILESCC(C)C(NCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H20N2S/c1-13(2)18(14-8-4-3-5-9-14)19-12-17-20-15-10-6-7-11-16(15)21-17/h3-11,13,18-19H,12H2,1-2H3
InChIKeyXKAUIYHJOJSDCJ-UHFFFAOYSA-N
XLogP4.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
CID 26629588
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64629909
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 63991028
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)-2-methyl-1-phenylpropan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine (CID 43226409) is N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine is CC(C)C(NCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine?
The InChIKey is XKAUIYHJOJSDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13(2)18(14-8-4-3-5-9-14)19-12-17-20-15-10-6-7-11-16(15)21-17/h3-11,13,18-19H,12H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine has a molecular weight of 296.44 g/mol, XLogP of 4.78, 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)-2-methyl-1-phenylpropan-1-amine is sourced from PubChem (CID 43226409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).