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

C9H15ClN2S — CID 13121962

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1nc(CCl)cs1
InChIInChI=1S/C9H15ClN2S/c1-12(2)5-3-4-9-11-8(6-10)7-13-9/h7H,3-6H2,1-2H3
InChIKeyHOTPGQSPORZNLJ-UHFFFAOYSA-N
MW218.75 g/mol
LogP2.38
Rot. Bonds5

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

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine (PubChem CID 13121962) has the molecular formula C9H15ClN2S and a molecular weight of 218.75 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine
PubChem CID13121962
Molecular FormulaC9H15ClN2S
Molecular Weight218.75 g/mol
Exact Mass218.06
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1nc(CCl)cs1
InChIInChI=1S/C9H15ClN2S/c1-12(2)5-3-4-9-11-8(6-10)7-13-9/h7H,3-6H2,1-2H3
InChIKeyHOTPGQSPORZNLJ-UHFFFAOYSA-N
XLogP2.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.75
LogP ≤ 52.38
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 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine (CID 13121962) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1nc(CCl)cs1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is HOTPGQSPORZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2S/c1-12(2)5-3-4-9-11-8(6-10)7-13-9/h7H,3-6H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 218.75 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 13121962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).