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

C17H18N2OS — CID 63261117

IUPAC2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol
SMILESOCC(Cc1ccccc1)NCc1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c20-12-14(10-13-6-2-1-3-7-13)18-11-17-19-15-8-4-5-9-16(15)21-17/h1-9,14,18,20H,10-12H2
InChIKeyXHGPGQFRJMYLCU-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.99
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol (PubChem CID 63261117) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol
PubChem CID63261117
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol
SMILESOCC(Cc1ccccc1)NCc1nc2ccccc2s1
InChIInChI=1S/C17H18N2OS/c20-12-14(10-13-6-2-1-3-7-13)18-11-17-19-15-8-4-5-9-16(15)21-17/h1-9,14,18,20H,10-12H2
InChIKeyXHGPGQFRJMYLCU-UHFFFAOYSA-N
XLogP2.99
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
CID 26629588
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
2-[(5-chlorothiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 63260764
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 102835691
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol (CID 63261117) is 2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol is OCC(Cc1ccccc1)NCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol?
The InChIKey is XHGPGQFRJMYLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c20-12-14(10-13-6-2-1-3-7-13)18-11-17-19-15-8-4-5-9-16(15)21-17/h1-9,14,18,20H,10-12H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol?
2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol has a molecular weight of 298.41 g/mol, XLogP of 2.99, 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)-3-phenylpropan-1-ol is sourced from PubChem (CID 63261117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).