3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine

C13H21ClN2S — CID 43569459

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine
SMILESCC(C1CC1)N(C)CCCc1nc(CCl)cs1
InChIInChI=1S/C13H21ClN2S/c1-10(11-5-6-11)16(2)7-3-4-13-15-12(8-14)9-17-13/h9-11H,3-8H2,1-2H3
InChIKeyNVTSJUOMAAXYGZ-UHFFFAOYSA-N
MW272.84 g/mol
LogP3.54
Rot. Bonds7

About 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine (PubChem CID 43569459) has the molecular formula C13H21ClN2S and a molecular weight of 272.84 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine
PubChem CID43569459
Molecular FormulaC13H21ClN2S
Molecular Weight272.84 g/mol
Exact Mass272.11
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine
SMILESCC(C1CC1)N(C)CCCc1nc(CCl)cs1
InChIInChI=1S/C13H21ClN2S/c1-10(11-5-6-11)16(2)7-3-4-13-15-12(8-14)9-17-13/h9-11H,3-8H2,1-2H3
InChIKeyNVTSJUOMAAXYGZ-UHFFFAOYSA-N
XLogP3.54
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 53.54
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 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine (CID 43569459) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine is CC(C1CC1)N(C)CCCc1nc(CCl)cs1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine?
The InChIKey is NVTSJUOMAAXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-10(11-5-6-11)16(2)7-3-4-13-15-12(8-14)9-17-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine has a molecular weight of 272.84 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine is sourced from PubChem (CID 43569459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).