3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol

C12H21ClN2OS — CID 54994016

IUPAC3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)CCc1nc(CCl)cs1
InChIInChI=1S/C12H21ClN2OS/c1-10(2)15(5-3-7-16)6-4-12-14-11(8-13)9-17-12/h9-10,16H,3-8H2,1-2H3
InChIKeyOIXKNEFZHKEHKA-UHFFFAOYSA-N
MW276.83 g/mol
LogP2.52
Rot. Bonds8

About 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol

3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol (PubChem CID 54994016) has the molecular formula C12H21ClN2OS and a molecular weight of 276.83 g/mol. Its IUPAC name is 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol
PubChem CID54994016
Molecular FormulaC12H21ClN2OS
Molecular Weight276.83 g/mol
Exact Mass276.11
IUPAC Name3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)CCc1nc(CCl)cs1
InChIInChI=1S/C12H21ClN2OS/c1-10(2)15(5-3-7-16)6-4-12-14-11(8-13)9-17-12/h9-10,16H,3-8H2,1-2H3
InChIKeyOIXKNEFZHKEHKA-UHFFFAOYSA-N
XLogP2.52
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol (CID 54994016) is 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol is CC(C)N(CCCO)CCc1nc(CCl)cs1.
What is the InChIKey of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol?
The InChIKey is OIXKNEFZHKEHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2OS/c1-10(2)15(5-3-7-16)6-4-12-14-11(8-13)9-17-12/h9-10,16H,3-8H2,1-2H3.
What are the key properties of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol?
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol has a molecular weight of 276.83 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 54994016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).