2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol

C15H22N2OS — CID 81411514

IUPAC2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNCc1nc2ccccc2s1
InChIInChI=1S/C15H22N2OS/c1-3-15(4-2,11-18)10-16-9-14-17-12-7-5-6-8-13(12)19-14/h5-8,16,18H,3-4,9-11H2,1-2H3
InChIKeyPKTQNMIMQGJZOY-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.18
Rot. Bonds7

About 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol

2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol (PubChem CID 81411514) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol
PubChem CID81411514
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNCc1nc2ccccc2s1
InChIInChI=1S/C15H22N2OS/c1-3-15(4-2,11-18)10-16-9-14-17-12-7-5-6-8-13(12)19-14/h5-8,16,18H,3-4,9-11H2,1-2H3
InChIKeyPKTQNMIMQGJZOY-UHFFFAOYSA-N
XLogP3.18
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.18
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
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol
CID 104632367
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
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)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
1-(1,3-benzothiazol-2-yl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 114099950
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol (CID 81411514) is 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNCc1nc2ccccc2s1.
What is the InChIKey of 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol?
The InChIKey is PKTQNMIMQGJZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-15(4-2,11-18)10-16-9-14-17-12-7-5-6-8-13(12)19-14/h5-8,16,18H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol?
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol has a molecular weight of 278.42 g/mol, XLogP of 3.18, 7 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)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 81411514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).