N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine

C12H22ClN3S — CID 55226961

IUPACN'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCC(c1nc(CCl)cs1)N(C)CCCN(C)C
InChIInChI=1S/C12H22ClN3S/c1-10(12-14-11(8-13)9-17-12)16(4)7-5-6-15(2)3/h9-10H,5-8H2,1-4H3
InChIKeyPTEZCDAFPQQLHY-UHFFFAOYSA-N
MW275.85 g/mol
LogP2.83
Rot. Bonds7

About N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 55226961) has the molecular formula C12H22ClN3S and a molecular weight of 275.85 g/mol. Its IUPAC name is N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID55226961
Molecular FormulaC12H22ClN3S
Molecular Weight275.85 g/mol
Exact Mass275.12
IUPAC NameN'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCC(c1nc(CCl)cs1)N(C)CCCN(C)C
InChIInChI=1S/C12H22ClN3S/c1-10(12-14-11(8-13)9-17-12)16(4)7-5-6-15(2)3/h9-10H,5-8H2,1-4H3
InChIKeyPTEZCDAFPQQLHY-UHFFFAOYSA-N
XLogP2.83
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 52.83
H-Bond Donors ≤ 50
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 N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 55226961) is N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine is CC(c1nc(CCl)cs1)N(C)CCCN(C)C.
What is the InChIKey of N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is PTEZCDAFPQQLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3S/c1-10(12-14-11(8-13)9-17-12)16(4)7-5-6-15(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 275.85 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 55226961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).