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

C17H18N2S — CID 60669491

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
SMILESCc1ccc(C)c(CNCc2nc3ccccc3s2)c1
InChIInChI=1S/C17H18N2S/c1-12-7-8-13(2)14(9-12)10-18-11-17-19-15-5-3-4-6-16(15)20-17/h3-9,18H,10-11H2,1-2H3
InChIKeySBHSQPHIMMJLBQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.20
Rot. Bonds4

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

N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine (PubChem CID 60669491) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
PubChem CID60669491
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
SMILESCc1ccc(C)c(CNCc2nc3ccccc3s2)c1
InChIInChI=1S/C17H18N2S/c1-12-7-8-13(2)14(9-12)10-18-11-17-19-15-5-3-4-6-16(15)20-17/h3-9,18H,10-11H2,1-2H3
InChIKeySBHSQPHIMMJLBQ-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
N-(1,3-benzothiazol-2-ylmethyl)-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65243812
4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
CID 28665229
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)methanamine
CID 28665051
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
CID 82757804
N-(1,3-benzothiazol-2-ylmethyl)-1-(5-methylfuran-2-yl)methanamine
CID 28665172
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 28781462
N-(1,3-benzothiazol-2-ylmethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 106398409
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
CID 28665440

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine (CID 60669491) is N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine is Cc1ccc(C)c(CNCc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine?
The InChIKey is SBHSQPHIMMJLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-7-8-13(2)14(9-12)10-18-11-17-19-15-5-3-4-6-16(15)20-17/h3-9,18H,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine?
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine has a molecular weight of 282.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine is sourced from PubChem (CID 60669491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).