2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol

C9H15ClN2OS — CID 104553242

IUPAC2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol
SMILESCC(CO)N(C)Cc1nc(CCl)cs1
InChIInChI=1S/C9H15ClN2OS/c1-7(5-13)12(2)4-9-11-8(3-10)6-14-9/h6-7,13H,3-5H2,1-2H3
InChIKeyLBFDQMSBRVZYJA-UHFFFAOYSA-N
MW234.75 g/mol
LogP1.69
Rot. Bonds5

About 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol

2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol (PubChem CID 104553242) has the molecular formula C9H15ClN2OS and a molecular weight of 234.75 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol
PubChem CID104553242
Molecular FormulaC9H15ClN2OS
Molecular Weight234.75 g/mol
Exact Mass234.06
IUPAC Name2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol
SMILESCC(CO)N(C)Cc1nc(CCl)cs1
InChIInChI=1S/C9H15ClN2OS/c1-7(5-13)12(2)4-9-11-8(3-10)6-14-9/h6-7,13H,3-5H2,1-2H3
InChIKeyLBFDQMSBRVZYJA-UHFFFAOYSA-N
XLogP1.69
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylpropan-2-amine
CID 43138343
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112663022
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
CID 61428998
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine
CID 63965544
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 79390196
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
CID 43273176
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 55008625
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-2-methoxyethanamine
CID 61446641
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 61413078
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112663010
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide
CID 103190292
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol
CID 54994016

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol?
The IUPAC name of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol (CID 104553242) is 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol.
What is the SMILES notation for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol?
The canonical SMILES for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol is CC(CO)N(C)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol?
The InChIKey is LBFDQMSBRVZYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2OS/c1-7(5-13)12(2)4-9-11-8(3-10)6-14-9/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol?
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol has a molecular weight of 234.75 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol is sourced from PubChem (CID 104553242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).