4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol

C12H13BrN2OS — CID 103700725

IUPAC4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
SMILESCc1cnc(CNCc2cc(Br)ccc2O)s1
InChIInChI=1S/C12H13BrN2OS/c1-8-5-15-12(17-8)7-14-6-9-4-10(13)2-3-11(9)16/h2-5,14,16H,6-7H2,1H3
InChIKeySLVINHCKRGRSJU-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.21
Rot. Bonds4

About 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol

4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol (PubChem CID 103700725) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
PubChem CID103700725
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
SMILESCc1cnc(CNCc2cc(Br)ccc2O)s1
InChIInChI=1S/C12H13BrN2OS/c1-8-5-15-12(17-8)7-14-6-9-4-10(13)2-3-11(9)16/h2-5,14,16H,6-7H2,1H3
InChIKeySLVINHCKRGRSJU-UHFFFAOYSA-N
XLogP3.21
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.21
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-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103859129
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599
1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103816329
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324955
4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
CID 103701993
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 103700761
4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 113229731
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-fluorophenol
CID 103948044
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111977505
4-bromo-2-[(but-2-ynylamino)methyl]phenol
CID 115866209
2-[[(4-bromophenyl)methylamino]methyl]-4-methylphenol
CID 63323686
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(3-methylthiophen-2-yl)methanamine
CID 115655831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol (CID 103700725) is 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol is Cc1cnc(CNCc2cc(Br)ccc2O)s1.
What is the InChIKey of 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol?
The InChIKey is SLVINHCKRGRSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-8-5-15-12(17-8)7-14-6-9-4-10(13)2-3-11(9)16/h2-5,14,16H,6-7H2,1H3.
What are the key properties of 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol?
4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol has a molecular weight of 313.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol is sourced from PubChem (CID 103700725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).