3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol

C13H18N2OS — CID 61146234

IUPAC3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol
SMILESCC(C)N(CCCO)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-10(2)15(8-5-9-16)13-14-11-6-3-4-7-12(11)17-13/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyZMBPDMSLILPVRD-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.89
Rot. Bonds5

About 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol

3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol (PubChem CID 61146234) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol
PubChem CID61146234
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol
SMILESCC(C)N(CCCO)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-10(2)15(8-5-9-16)13-14-11-6-3-4-7-12(11)17-13/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyZMBPDMSLILPVRD-UHFFFAOYSA-N
XLogP2.89
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-amino-1,3-benzothiazol-2-yl)-propan-2-ylamino]propan-1-ol
CID 63231417
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
N-(2-chloroethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 63392267
2-[1H-benzimidazol-2-yl(propan-2-yl)amino]ethanol
CID 60724199
2-[2-[amino(1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
CID 139379111
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929489
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
CID 111496378
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 107489824
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 60691529
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 7294703
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol (CID 61146234) is 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol is CC(C)N(CCCO)c1nc2ccccc2s1.
What is the InChIKey of 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol?
The InChIKey is ZMBPDMSLILPVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(2)15(8-5-9-16)13-14-11-6-3-4-7-12(11)17-13/h3-4,6-7,10,16H,5,8-9H2,1-2H3.
What are the key properties of 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol?
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol has a molecular weight of 250.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol is sourced from PubChem (CID 61146234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).