6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine

C15H23N3S — CID 115325959

IUPAC6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine
SMILESCC(C)CCCCNCc1ccc2nc(N)sc2c1
InChIInChI=1S/C15H23N3S/c1-11(2)5-3-4-8-17-10-12-6-7-13-14(9-12)19-15(16)18-13/h6-7,9,11,17H,3-5,8,10H2,1-2H3,(H2,16,18)
InChIKeyCHHRUYXOLNENSD-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.79
Rot. Bonds7

About 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine

6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine (PubChem CID 115325959) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine
PubChem CID115325959
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine
SMILESCC(C)CCCCNCc1ccc2nc(N)sc2c1
InChIInChI=1S/C15H23N3S/c1-11(2)5-3-4-8-17-10-12-6-7-13-14(9-12)19-15(16)18-13/h6-7,9,11,17H,3-5,8,10H2,1-2H3,(H2,16,18)
InChIKeyCHHRUYXOLNENSD-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
6-(2-methylpropyl)-1,3-benzothiazol-2-amine
CID 20771989
6-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-1,3-benzothiazol-2-amine
CID 102913455
6-[[(5-ethylthiophen-2-yl)methylamino]methyl]-1,3-benzothiazol-2-amine
CID 106012038
2-amino-N-(4-methylpentyl)-1,3-benzothiazole-6-carboxamide
CID 65349539
2-fluoro-4-[(5-methylhexylamino)methyl]aniline
CID 113287600
6-[2-(ethylamino)ethyl]-1,3-benzothiazol-2-amine
CID 116999742
6-(2-ethylbutyl)-1,3-benzothiazol-2-amine
CID 118873963
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
N'-[(2-amino-1,3-benzothiazol-6-yl)methyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 65348571
6-[[methyl(pentan-2-yl)amino]methyl]-1,3-benzothiazol-2-amine
CID 65348987
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine (CID 115325959) is 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine is CC(C)CCCCNCc1ccc2nc(N)sc2c1.
What is the InChIKey of 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is CHHRUYXOLNENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-11(2)5-3-4-8-17-10-12-6-7-13-14(9-12)19-15(16)18-13/h6-7,9,11,17H,3-5,8,10H2,1-2H3,(H2,16,18).
What are the key properties of 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine?
6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 277.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylhexylamino)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 115325959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).