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

C10H17ClN2OS — CID 79390196

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1nc(CCl)cs1)CC(C)(C)O
InChIInChI=1S/C10H17ClN2OS/c1-10(2,14)7-13(3)5-9-12-8(4-11)6-15-9/h6,14H,4-5,7H2,1-3H3
InChIKeyAPCVXFWZCCCJNM-UHFFFAOYSA-N
MW248.78 g/mol
LogP2.08
Rot. Bonds5

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

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol (PubChem CID 79390196) has the molecular formula C10H17ClN2OS and a molecular weight of 248.78 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
PubChem CID79390196
Molecular FormulaC10H17ClN2OS
Molecular Weight248.78 g/mol
Exact Mass248.08
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1nc(CCl)cs1)CC(C)(C)O
InChIInChI=1S/C10H17ClN2OS/c1-10(2,14)7-13(3)5-9-12-8(4-11)6-15-9/h6,14H,4-5,7H2,1-3H3
InChIKeyAPCVXFWZCCCJNM-UHFFFAOYSA-N
XLogP2.08
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.78
LogP ≤ 52.08
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,2-dimethylbutan-2-amine
CID 63965544
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]-1-(4-fluorophenyl)-N-methylmethanamine
CID 61413078
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112663010
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylpropan-2-amine
CID 43138343
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol
CID 104553242
1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine
CID 61416017
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-methyl-1-methylsulfanylpropan-2-amine
CID 112663022
N-[[2-[(tert-butylamino)methyl]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethylpropan-1-amine
CID 62461729
N,2,2-trimethyl-N-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 62461023
1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N,N-dimethylmethanamine
CID 122628208

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol (CID 79390196) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol is CN(Cc1nc(CCl)cs1)CC(C)(C)O.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol?
The InChIKey is APCVXFWZCCCJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2OS/c1-10(2,14)7-13(3)5-9-12-8(4-11)6-15-9/h6,14H,4-5,7H2,1-3H3.
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol has a molecular weight of 248.78 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 79390196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).