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

C16H21ClN2S — CID 65486866

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCc1nc(CCl)cs1)CCc1ccccc1
InChIInChI=1S/C16H21ClN2S/c1-19(11-9-14-6-3-2-4-7-14)10-5-8-16-18-15(12-17)13-20-16/h2-4,6-7,13H,5,8-12H2,1H3
InChIKeyRUGBQSAPZUBTMM-UHFFFAOYSA-N
MW308.88 g/mol
LogP3.99
Rot. Bonds8

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

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine (PubChem CID 65486866) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine
PubChem CID65486866
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCc1nc(CCl)cs1)CCc1ccccc1
InChIInChI=1S/C16H21ClN2S/c1-19(11-9-14-6-3-2-4-7-14)10-5-8-16-18-15(12-17)13-20-16/h2-4,6-7,13H,5,8-12H2,1H3
InChIKeyRUGBQSAPZUBTMM-UHFFFAOYSA-N
XLogP3.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 53.99
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-methyl-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine (CID 65486866) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine is CN(CCCc1nc(CCl)cs1)CCc1ccccc1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The InChIKey is RUGBQSAPZUBTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-19(11-9-14-6-3-2-4-7-14)10-5-8-16-18-15(12-17)13-20-16/h2-4,6-7,13H,5,8-12H2,1H3.
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine has a molecular weight of 308.88 g/mol, XLogP of 3.99, 8 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-methyl-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 65486866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).