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

C13H23ClN2OS — CID 63690502

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine
SMILESCCOCCN(CC)CCCc1nc(CCl)cs1
InChIInChI=1S/C13H23ClN2OS/c1-3-16(8-9-17-4-2)7-5-6-13-15-12(10-14)11-18-13/h11H,3-10H2,1-2H3
InChIKeyOEPPNAGRTLMUPZ-UHFFFAOYSA-N
MW290.86 g/mol
LogP3.17
Rot. Bonds10

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

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine (PubChem CID 63690502) has the molecular formula C13H23ClN2OS and a molecular weight of 290.86 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine
PubChem CID63690502
Molecular FormulaC13H23ClN2OS
Molecular Weight290.86 g/mol
Exact Mass290.12
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine
SMILESCCOCCN(CC)CCCc1nc(CCl)cs1
InChIInChI=1S/C13H23ClN2OS/c1-3-16(8-9-17-4-2)7-5-6-13-15-12(10-14)11-18-13/h11H,3-10H2,1-2H3
InChIKeyOEPPNAGRTLMUPZ-UHFFFAOYSA-N
XLogP3.17
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.86
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-methoxyethyl)propan-1-amine
CID 61418492
N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine
CID 43320380
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol
CID 61424690
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-2-methoxyethanamine
CID 61446641
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-ethoxyethyl)acetamide
CID 82937845
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
CID 43273176
4-(chloromethyl)-2-[3-(2-methylpropoxy)propyl]-1,3-thiazole
CID 43138174
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline
CID 61104340
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
CID 61428899
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylcycloheptanamine
CID 43614325
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3-methoxy-N-methylpropan-1-amine
CID 63009656
4-[[2-ethoxyethyl(ethyl)amino]methyl]-1,3-thiazol-2-amine
CID 63697554

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine (CID 63690502) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine is CCOCCN(CC)CCCc1nc(CCl)cs1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine?
The InChIKey is OEPPNAGRTLMUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2OS/c1-3-16(8-9-17-4-2)7-5-6-13-15-12(10-14)11-18-13/h11H,3-10H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine has a molecular weight of 290.86 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine is sourced from PubChem (CID 63690502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).