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

C13H21ClN2S — CID 55256339

IUPAC1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine
SMILESCCC(c1nc(CCl)cs1)N(C)CC1CC1C
InChIInChI=1S/C13H21ClN2S/c1-4-12(13-15-11(6-14)8-17-13)16(3)7-10-5-9(10)2/h8-10,12H,4-7H2,1-3H3
InChIKeyLVZMBSNBUFMRSP-UHFFFAOYSA-N
MW272.84 g/mol
LogP3.92
Rot. Bonds6

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

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine (PubChem CID 55256339) has the molecular formula C13H21ClN2S and a molecular weight of 272.84 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine
PubChem CID55256339
Molecular FormulaC13H21ClN2S
Molecular Weight272.84 g/mol
Exact Mass272.11
IUPAC Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine
SMILESCCC(c1nc(CCl)cs1)N(C)CC1CC1C
InChIInChI=1S/C13H21ClN2S/c1-4-12(13-15-11(6-14)8-17-13)16(3)7-10-5-9(10)2/h8-10,12H,4-7H2,1-3H3
InChIKeyLVZMBSNBUFMRSP-UHFFFAOYSA-N
XLogP3.92
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 53.92
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 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine?
The IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine (CID 55256339) is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine is CCC(c1nc(CCl)cs1)N(C)CC1CC1C.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine?
The InChIKey is LVZMBSNBUFMRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-4-12(13-15-11(6-14)8-17-13)16(3)7-10-5-9(10)2/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine?
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine has a molecular weight of 272.84 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine is sourced from PubChem (CID 55256339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).