N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine

C14H23ClN2S — CID 54967198

IUPACN-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine
SMILESCCCN(CCCCc1nc(CCl)cs1)C1CC1
InChIInChI=1S/C14H23ClN2S/c1-2-8-17(13-6-7-13)9-4-3-5-14-16-12(10-15)11-18-14/h11,13H,2-10H2,1H3
InChIKeyHYNOMAWWSFMRTD-UHFFFAOYSA-N
MW286.87 g/mol
LogP4.08
Rot. Bonds9

About N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine

N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine (PubChem CID 54967198) has the molecular formula C14H23ClN2S and a molecular weight of 286.87 g/mol. Its IUPAC name is N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine.

Molecular Properties

Compound NameN-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine
PubChem CID54967198
Molecular FormulaC14H23ClN2S
Molecular Weight286.87 g/mol
Exact Mass286.13
IUPAC NameN-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine
SMILESCCCN(CCCCc1nc(CCl)cs1)C1CC1
InChIInChI=1S/C14H23ClN2S/c1-2-8-17(13-6-7-13)9-4-3-5-14-16-12(10-15)11-18-14/h11,13H,2-10H2,1H3
InChIKeyHYNOMAWWSFMRTD-UHFFFAOYSA-N
XLogP4.08
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.87
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine?
The IUPAC name of N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine (CID 54967198) is N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine.
What is the SMILES notation for N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine?
The canonical SMILES for N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine is CCCN(CCCCc1nc(CCl)cs1)C1CC1.
What is the InChIKey of N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine?
The InChIKey is HYNOMAWWSFMRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2S/c1-2-8-17(13-6-7-13)9-4-3-5-14-16-12(10-15)11-18-14/h11,13H,2-10H2,1H3.
What are the key properties of N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine?
N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine has a molecular weight of 286.87 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine is sourced from PubChem (CID 54967198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).