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

C17H18N2OS — CID 28665271

IUPAC(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1[C@@H](C)NCc1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c1-12(13-7-3-5-9-15(13)20-2)18-11-17-19-14-8-4-6-10-16(14)21-17/h3-10,12,18H,11H2,1-2H3/t12-/m1/s1
InChIKeyGKSCBCPRBKLKKC-GFCCVEGCSA-N
MW298.41 g/mol
LogP4.16
Rot. Bonds5

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

(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine (PubChem CID 28665271) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
PubChem CID28665271
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1[C@@H](C)NCc1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c1-12(13-7-3-5-9-15(13)20-2)18-11-17-19-14-8-4-6-10-16(14)21-17/h3-10,12,18H,11H2,1-2H3/t12-/m1/s1
InChIKeyGKSCBCPRBKLKKC-GFCCVEGCSA-N
XLogP4.16
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
(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
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65192059
(1S)-1-(2-methoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81397203
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43109519
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-(3-methylpyrazin-2-yl)ethanamine
CID 102613282
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine?
The IUPAC name of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine (CID 28665271) is (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine?
The canonical SMILES for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine is COc1ccccc1[C@@H](C)NCc1nc2ccccc2s1.
What is the InChIKey of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine?
The InChIKey is GKSCBCPRBKLKKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12(13-7-3-5-9-15(13)20-2)18-11-17-19-14-8-4-6-10-16(14)21-17/h3-10,12,18H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine?
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine has a molecular weight of 298.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 28665271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).