3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol

C13H18N2OS — CID 81413619

IUPAC3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-13(2,9-16)8-14-7-12-15-10-5-3-4-6-11(10)17-12/h3-6,14,16H,7-9H2,1-2H3
InChIKeyZJNRXFSFAQSCAH-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.40
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol

3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol (PubChem CID 81413619) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
PubChem CID81413619
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-13(2,9-16)8-14-7-12-15-10-5-3-4-6-11(10)17-12/h3-6,14,16H,7-9H2,1-2H3
InChIKeyZJNRXFSFAQSCAH-UHFFFAOYSA-N
XLogP2.40
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol
CID 81411411
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 81411514
1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255133
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
N-(1,3-benzothiazol-2-ylmethyl)-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65243812
1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 83961865
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
4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
CID 28665229
3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
CID 28665440

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol (CID 81413619) is 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol?
The InChIKey is ZJNRXFSFAQSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,9-16)8-14-7-12-15-10-5-3-4-6-11(10)17-12/h3-6,14,16H,7-9H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol?
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol has a molecular weight of 250.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81413619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).