N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine

C11H19ClN2S — CID 63965544

IUPACN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine
SMILESCCC(C)(C)N(C)Cc1nc(CCl)cs1
InChIInChI=1S/C11H19ClN2S/c1-5-11(2,3)14(4)7-10-13-9(6-12)8-15-10/h8H,5-7H2,1-4H3
InChIKeyWLFYSHLLLMBYLL-UHFFFAOYSA-N
MW246.81 g/mol
LogP3.50
Rot. Bonds5

About N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine (PubChem CID 63965544) has the molecular formula C11H19ClN2S and a molecular weight of 246.81 g/mol. Its IUPAC name is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine
PubChem CID63965544
Molecular FormulaC11H19ClN2S
Molecular Weight246.81 g/mol
Exact Mass246.10
IUPAC NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine
SMILESCCC(C)(C)N(C)Cc1nc(CCl)cs1
InChIInChI=1S/C11H19ClN2S/c1-5-11(2,3)14(4)7-10-13-9(6-12)8-15-10/h8H,5-7H2,1-4H3
InChIKeyWLFYSHLLLMBYLL-UHFFFAOYSA-N
XLogP3.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.81
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine?
The IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine (CID 63965544) is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine.
What is the SMILES notation for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine?
The canonical SMILES for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine is CCC(C)(C)N(C)Cc1nc(CCl)cs1.
What is the InChIKey of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine?
The InChIKey is WLFYSHLLLMBYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2S/c1-5-11(2,3)14(4)7-10-13-9(6-12)8-15-10/h8H,5-7H2,1-4H3.
What are the key properties of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine?
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine has a molecular weight of 246.81 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine is sourced from PubChem (CID 63965544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).