N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine

C17H18N2OS — CID 43407746

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
SMILESCOc1ccc(C)cc1CNCc1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c1-12-7-8-15(20-2)13(9-12)10-18-11-17-19-14-5-3-4-6-16(14)21-17/h3-9,18H,10-11H2,1-2H3
InChIKeyIWDVFYLUSCPHLU-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.90
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine

N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine (PubChem CID 43407746) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
PubChem CID43407746
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
SMILESCOc1ccc(C)cc1CNCc1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c1-12-7-8-15(20-2)13(9-12)10-18-11-17-19-14-5-3-4-6-16(14)21-17/h3-9,18H,10-11H2,1-2H3
InChIKeyIWDVFYLUSCPHLU-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
CID 28665229
N-[(2-methoxy-5-methylphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 46823346
N-(1,3-benzothiazol-2-ylmethyl)-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65243812
2-(1,3-benzothiazol-2-yl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791130
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)methanamine
CID 28665051
2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 17444124
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 61033577
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
CID 82757804

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine (CID 43407746) is N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine is COc1ccc(C)cc1CNCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine?
The InChIKey is IWDVFYLUSCPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-7-8-15(20-2)13(9-12)10-18-11-17-19-14-5-3-4-6-16(14)21-17/h3-9,18H,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine?
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine has a molecular weight of 298.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine is sourced from PubChem (CID 43407746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).