(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine

C17H18N2S — CID 28665251

IUPAC(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@@H](C)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18N2S/c1-12-7-9-14(10-8-12)13(2)18-11-17-19-15-5-3-4-6-16(15)20-17/h3-10,13,18H,11H2,1-2H3/t13-/m1/s1
InChIKeyBYTMXAIMBJDRJX-CYBMUJFWSA-N
MW282.41 g/mol
LogP4.46
Rot. Bonds4

About (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine

(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine (PubChem CID 28665251) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
PubChem CID28665251
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@@H](C)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18N2S/c1-12-7-9-14(10-8-12)13(2)18-11-17-19-15-5-3-4-6-16(15)20-17/h3-10,13,18H,11H2,1-2H3/t13-/m1/s1
InChIKeyBYTMXAIMBJDRJX-CYBMUJFWSA-N
XLogP4.46
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
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
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylpyrazin-2-yl)ethanamine
CID 102613282
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 79242623
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine
CID 43768180
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65192059

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine (CID 28665251) is (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine is Cc1ccc([C@@H](C)NCc2nc3ccccc3s2)cc1.
What is the InChIKey of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine?
The InChIKey is BYTMXAIMBJDRJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-7-9-14(10-8-12)13(2)18-11-17-19-15-5-3-4-6-16(15)20-17/h3-10,13,18H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine?
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine has a molecular weight of 282.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 28665251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).