2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol

C13H16N2OS — CID 112554021

IUPAC2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
SMILESCc1nc(CNCc2cccc(C)c2O)cs1
InChIInChI=1S/C13H16N2OS/c1-9-4-3-5-11(13(9)16)6-14-7-12-8-17-10(2)15-12/h3-5,8,14,16H,6-7H2,1-2H3
InChIKeyXLRPJJWCCNFLKV-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.76
Rot. Bonds4

About 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol

2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol (PubChem CID 112554021) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
PubChem CID112554021
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
SMILESCc1nc(CNCc2cccc(C)c2O)cs1
InChIInChI=1S/C13H16N2OS/c1-9-4-3-5-11(13(9)16)6-14-7-12-8-17-10(2)15-12/h3-5,8,14,16H,6-7H2,1-2H3
InChIKeyXLRPJJWCCNFLKV-UHFFFAOYSA-N
XLogP2.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 60664468
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,4,5-trimethylphenyl)methanamine
CID 60960559
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 60960976
2,6-difluoro-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
CID 79832344
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-quinolin-4-ylmethanamine
CID 63850720
1-isoquinolin-4-yl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 112702922
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60960448
2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 112554922
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
1-(4-iodophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 65479206
N-[(3-methylfuran-2-yl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 115652412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol?
The IUPAC name of 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol (CID 112554021) is 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol is Cc1nc(CNCc2cccc(C)c2O)cs1.
What is the InChIKey of 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol?
The InChIKey is XLRPJJWCCNFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-4-3-5-11(13(9)16)6-14-7-12-8-17-10(2)15-12/h3-5,8,14,16H,6-7H2,1-2H3.
What are the key properties of 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol?
2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol has a molecular weight of 248.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol is sourced from PubChem (CID 112554021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).