2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol

C14H20N2OS — CID 81411411

IUPAC2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNCc1nc2ccccc2s1
InChIInChI=1S/C14H20N2OS/c1-3-14(2,10-17)9-15-8-13-16-11-6-4-5-7-12(11)18-13/h4-7,15,17H,3,8-10H2,1-2H3
InChIKeyHDXVFRNPHZXYCW-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.79
Rot. Bonds6

About 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol

2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol (PubChem CID 81411411) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol
PubChem CID81411411
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNCc1nc2ccccc2s1
InChIInChI=1S/C14H20N2OS/c1-3-14(2,10-17)9-15-8-13-16-11-6-4-5-7-12(11)18-13/h4-7,15,17H,3,8-10H2,1-2H3
InChIKeyHDXVFRNPHZXYCW-UHFFFAOYSA-N
XLogP2.79
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 81411514
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255133
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol
CID 104632367
(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide
CID 29195645
1-(1,3-benzothiazol-2-yl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 114099950
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol?
The IUPAC name of 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol (CID 81411411) is 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol is CCC(C)(CO)CNCc1nc2ccccc2s1.
What is the InChIKey of 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol?
The InChIKey is HDXVFRNPHZXYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-3-14(2,10-17)9-15-8-13-16-11-6-4-5-7-12(11)18-13/h4-7,15,17H,3,8-10H2,1-2H3.
What are the key properties of 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol?
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol has a molecular weight of 264.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol is sourced from PubChem (CID 81411411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).