2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine

C13H21ClN2OS — CID 55227400

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine
SMILESCN(CCc1nc(CCl)cs1)CC1CCOCC1
InChIInChI=1S/C13H21ClN2OS/c1-16(9-11-3-6-17-7-4-11)5-2-13-15-12(8-14)10-18-13/h10-11H,2-9H2,1H3
InChIKeyBXTJBTNIECAGBP-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.78
Rot. Bonds6

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine (PubChem CID 55227400) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine
PubChem CID55227400
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine
SMILESCN(CCc1nc(CCl)cs1)CC1CCOCC1
InChIInChI=1S/C13H21ClN2OS/c1-16(9-11-3-6-17-7-4-11)5-2-13-15-12(8-14)10-18-13/h10-11H,2-9H2,1H3
InChIKeyBXTJBTNIECAGBP-UHFFFAOYSA-N
XLogP2.78
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine (CID 55227400) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine is CN(CCc1nc(CCl)cs1)CC1CCOCC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine?
The InChIKey is BXTJBTNIECAGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2OS/c1-16(9-11-3-6-17-7-4-11)5-2-13-15-12(8-14)10-18-13/h10-11H,2-9H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine has a molecular weight of 288.84 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine is sourced from PubChem (CID 55227400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).