2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride

C21H33ClN2OS — CID 87312849

IUPAC2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
SMILESCCCNCc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1.Cl
InChIInChI=1S/C21H32N2OS.ClH/c1-8-9-22-12-18-23-17(13-25-18)14-10-15(20(2,3)4)19(24)16(11-14)21(5,6)7;/h10-11,13,22,24H,8-9,12H2,1-7H3;1H
InChIKeyPTEFSCLLFYGJRF-UHFFFAOYSA-N
MW397.03 g/mol
LogP6.03
Rot. Bonds5

About 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride

2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride (PubChem CID 87312849) has the molecular formula C21H33ClN2OS and a molecular weight of 397.03 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
PubChem CID87312849
Molecular FormulaC21H33ClN2OS
Molecular Weight397.03 g/mol
Exact Mass396.20
IUPAC Name2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
SMILESCCCNCc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1.Cl
InChIInChI=1S/C21H32N2OS.ClH/c1-8-9-22-12-18-23-17(13-25-18)14-10-15(20(2,3)4)19(24)16(11-14)21(5,6)7;/h10-11,13,22,24H,8-9,12H2,1-7H3;1H
InChIKeyPTEFSCLLFYGJRF-UHFFFAOYSA-N
XLogP6.03
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.03
LogP ≤ 56.03
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-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62542694
2,6-ditert-butyl-4-(2-methyl-1,3-thiazol-4-yl)phenol
CID 2742347
4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
CID 11256444
2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
CID 87312495
N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 55129658
N-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62544495
(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
CID 10178381
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]octan-1-amine
CID 115566923
N-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62544345
N-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558401
N-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 55129516
ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 87751263

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride (CID 87312849) is 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride is CCCNCc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride?
The InChIKey is PTEFSCLLFYGJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2OS.ClH/c1-8-9-22-12-18-23-17(13-25-18)14-10-15(20(2,3)4)19(24)16(11-14)21(5,6)7;/h10-11,13,22,24H,8-9,12H2,1-7H3;1H.
What are the key properties of 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride?
2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride has a molecular weight of 397.03 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride is sourced from PubChem (CID 87312849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).