2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol

C12H21ClN2OS — CID 61424690

IUPAC2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol
SMILESCCCN(CCO)CCCc1nc(CCl)cs1
InChIInChI=1S/C12H21ClN2OS/c1-2-5-15(7-8-16)6-3-4-12-14-11(9-13)10-17-12/h10,16H,2-9H2,1H3
InChIKeyHLYZNZYUXMXQHD-UHFFFAOYSA-N
MW276.83 g/mol
LogP2.52
Rot. Bonds9

About 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol

2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol (PubChem CID 61424690) has the molecular formula C12H21ClN2OS and a molecular weight of 276.83 g/mol. Its IUPAC name is 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol
PubChem CID61424690
Molecular FormulaC12H21ClN2OS
Molecular Weight276.83 g/mol
Exact Mass276.11
IUPAC Name2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol
SMILESCCCN(CCO)CCCc1nc(CCl)cs1
InChIInChI=1S/C12H21ClN2OS/c1-2-5-15(7-8-16)6-3-4-12-14-11(9-13)10-17-12/h10,16H,2-9H2,1H3
InChIKeyHLYZNZYUXMXQHD-UHFFFAOYSA-N
XLogP2.52
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.83
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-[butyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]ethanol
CID 62015413
N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine
CID 43320380
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine
CID 63690502
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
CID 43273176
2-[benzyl-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 62114609
N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine
CID 54967198
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol
CID 54994016
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylcycloheptanamine
CID 43614325
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
CID 61428899
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 55012448
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 65486866

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol?
The IUPAC name of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol (CID 61424690) is 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol.
What is the SMILES notation for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol?
The canonical SMILES for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol is CCCN(CCO)CCCc1nc(CCl)cs1.
What is the InChIKey of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol?
The InChIKey is HLYZNZYUXMXQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2OS/c1-2-5-15(7-8-16)6-3-4-12-14-11(9-13)10-17-12/h10,16H,2-9H2,1H3.
What are the key properties of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol?
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol has a molecular weight of 276.83 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol is sourced from PubChem (CID 61424690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).