4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol

C12H16N2OS — CID 64912246

IUPAC4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
SMILESCC(O)CCNCc1nc2ccccc2s1
InChIInChI=1S/C12H16N2OS/c1-9(15)6-7-13-8-12-14-10-4-2-3-5-11(10)16-12/h2-5,9,13,15H,6-8H2,1H3
InChIKeyPGIQPXUWGDJZRY-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.16
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol

4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol (PubChem CID 64912246) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
PubChem CID64912246
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
SMILESCC(O)CCNCc1nc2ccccc2s1
InChIInChI=1S/C12H16N2OS/c1-9(15)6-7-13-8-12-14-10-4-2-3-5-11(10)16-12/h2-5,9,13,15H,6-8H2,1H3
InChIKeyPGIQPXUWGDJZRY-UHFFFAOYSA-N
XLogP2.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.16
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

N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
CID 106122135
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
CID 106242705
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
CID 83120994
(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95606777
1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 83961865
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol (CID 64912246) is 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol is CC(O)CCNCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol?
The InChIKey is PGIQPXUWGDJZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9(15)6-7-13-8-12-14-10-4-2-3-5-11(10)16-12/h2-5,9,13,15H,6-8H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol?
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol has a molecular weight of 236.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol is sourced from PubChem (CID 64912246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).