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

C13H23ClN2S — CID 61428899

IUPACN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
SMILESCC(C)CCN(C)CCCc1nc(CCl)cs1
InChIInChI=1S/C13H23ClN2S/c1-11(2)6-8-16(3)7-4-5-13-15-12(9-14)10-17-13/h10-11H,4-9H2,1-3H3
InChIKeyICLREFFZHDYSLK-UHFFFAOYSA-N
MW274.86 g/mol
LogP3.79
Rot. Bonds8

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

N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine (PubChem CID 61428899) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
PubChem CID61428899
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC NameN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
SMILESCC(C)CCN(C)CCCc1nc(CCl)cs1
InChIInChI=1S/C13H23ClN2S/c1-11(2)6-8-16(3)7-4-5-13-15-12(9-14)10-17-13/h10-11H,4-9H2,1-3H3
InChIKeyICLREFFZHDYSLK-UHFFFAOYSA-N
XLogP3.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.86
LogP ≤ 53.79
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-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine?
The IUPAC name of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine (CID 61428899) is N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine?
The canonical SMILES for N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine is CC(C)CCN(C)CCCc1nc(CCl)cs1.
What is the InChIKey of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine?
The InChIKey is ICLREFFZHDYSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2S/c1-11(2)6-8-16(3)7-4-5-13-15-12(9-14)10-17-13/h10-11H,4-9H2,1-3H3.
What are the key properties of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine?
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine has a molecular weight of 274.86 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 61428899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).