3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol

C12H22N2OS — CID 111436836

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol
SMILESCC(CCO)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C12H22N2OS/c1-9(5-6-15)13-7-10-8-16-11(14-10)12(2,3)4/h8-9,13,15H,5-7H2,1-4H3
InChIKeyANFRCKIACLFBAX-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.30
Rot. Bonds5

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol (PubChem CID 111436836) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol
PubChem CID111436836
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol
SMILESCC(CCO)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C12H22N2OS/c1-9(5-6-15)13-7-10-8-16-11(14-10)12(2,3)4/h8-9,13,15H,5-7H2,1-4H3
InChIKeyANFRCKIACLFBAX-UHFFFAOYSA-N
XLogP2.30
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111436912
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-methylpentan-2-amine
CID 115715580
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639877
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103685009
(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
(2R)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-4-methylpentanoic acid
CID 120511468
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 115591923
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629587
6-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]hexan-1-ol
CID 103924140
(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 104862911
(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-cyclohexylethanamine
CID 104862931
4-(2-tert-butyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888399

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol (CID 111436836) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol is CC(CCO)NCc1csc(C(C)(C)C)n1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol?
The InChIKey is ANFRCKIACLFBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-9(5-6-15)13-7-10-8-16-11(14-10)12(2,3)4/h8-9,13,15H,5-7H2,1-4H3.
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol has a molecular weight of 242.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 111436836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).