2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine

C12H16N2OS — CID 79271660

IUPAC2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
SMILESCOCCNCc1nc2c(C)cccc2s1
InChIInChI=1S/C12H16N2OS/c1-9-4-3-5-10-12(9)14-11(16-10)8-13-6-7-15-2/h3-5,13H,6-8H2,1-2H3
InChIKeyNANJQVBTQWXCKW-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.34
Rot. Bonds5

About 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine

2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine (PubChem CID 79271660) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
PubChem CID79271660
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
SMILESCOCCNCc1nc2c(C)cccc2s1
InChIInChI=1S/C12H16N2OS/c1-9-4-3-5-10-12(9)14-11(16-10)8-13-6-7-15-2/h3-5,13H,6-8H2,1-2H3
InChIKeyNANJQVBTQWXCKW-UHFFFAOYSA-N
XLogP2.34
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4'-Methylaminophenyl)benzothiazole
CID 9837643
N-(111C)methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 9881491
N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 10422457
2-[(1E)-2-(benzylamino)prop-1-en-1-yl]-3-ethyl-1,3-benzothiazol-3-ium
CID 1648934
N-(2-methoxyethyl)-1,3-benzothiazole-2-carboxamide
CID 1796236
2-[4-(Morpholin-4-yl)phenyl]-1,3-benzothiazole
CID 4211080
N-(1,3-benzothiazol-2-ylmethyl)-1-phenylmethanamine
CID 28665458
N-((1H-benzothiazol-2-yl)methyl)hexan-1-amine
CID 28832884
6-methyl-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine
CID 33680154
N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
CID 155548377
US11572366, Example 23
CID 129137930
1,3-Benzothiazol-2-ylmethyl-[(2R)-2-hydroxy-3-phenylpropyl]-methylazanium
CID 34760714

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine (CID 79271660) is 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine is COCCNCc1nc2c(C)cccc2s1.
What is the InChIKey of 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine?
The InChIKey is NANJQVBTQWXCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-4-3-5-10-12(9)14-11(16-10)8-13-6-7-15-2/h3-5,13H,6-8H2,1-2H3.
What are the key properties of 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine?
2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine has a molecular weight of 236.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 79271660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).