2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine

C13H18N2S — CID 63066291

IUPAC2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine
SMILESCc1ccc2sc(CNCC(C)C)nc2c1
InChIInChI=1S/C13H18N2S/c1-9(2)7-14-8-13-15-11-6-10(3)4-5-12(11)16-13/h4-6,9,14H,7-8H2,1-3H3
InChIKeyOFLGCZJFIFVENH-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.35
Rot. Bonds4

About 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine

2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine (PubChem CID 63066291) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine
PubChem CID63066291
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine
SMILESCc1ccc2sc(CNCC(C)C)nc2c1
InChIInChI=1S/C13H18N2S/c1-9(2)7-14-8-13-15-11-6-10(3)4-5-12(11)16-13/h4-6,9,14H,7-8H2,1-3H3
InChIKeyOFLGCZJFIFVENH-UHFFFAOYSA-N
XLogP3.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine
CID 79274818
2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79258011
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 83961865
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
2-methyl-N-[2-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82333157
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole
CID 167285810
5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
CID 170682224

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine (CID 63066291) is 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine is Cc1ccc2sc(CNCC(C)C)nc2c1.
What is the InChIKey of 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine?
The InChIKey is OFLGCZJFIFVENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-9(2)7-14-8-13-15-11-6-10(3)4-5-12(11)16-13/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine?
2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine has a molecular weight of 234.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 63066291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).