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

C12H16N2OS — CID 83961861

IUPAC4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
SMILESOCCCCNCc1nc2ccccc2s1
InChIInChI=1S/C12H16N2OS/c15-8-4-3-7-13-9-12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,13,15H,3-4,7-9H2
InChIKeySIOZCHWOVOPXQQ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.16
Rot. Bonds6

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

4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol (PubChem CID 83961861) 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-1-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
PubChem CID83961861
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
SMILESOCCCCNCc1nc2ccccc2s1
InChIInChI=1S/C12H16N2OS/c15-8-4-3-7-13-9-12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,13,15H,3-4,7-9H2
InChIKeySIOZCHWOVOPXQQ-UHFFFAOYSA-N
XLogP2.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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)-3-ethoxypropan-1-amine
CID 60672423
N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
CID 106122135
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596
3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 104631541
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
CID 83120994
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 81411514
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
3-[(1,3-benzothiazol-2-ylmethylamino)methyl]phenol
CID 28665440

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol (CID 83961861) is 4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol is OCCCCNCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol?
The InChIKey is SIOZCHWOVOPXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c15-8-4-3-7-13-9-12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,13,15H,3-4,7-9H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol?
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol has a molecular weight of 236.34 g/mol, XLogP of 2.16, 6 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-1-ol is sourced from PubChem (CID 83961861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).