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

C14H24N2OS — CID 79113130

IUPAC2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESC=CCCCOCc1csc(CNCC(C)C)n1
InChIInChI=1S/C14H24N2OS/c1-4-5-6-7-17-10-13-11-18-14(16-13)9-15-8-12(2)3/h4,11-12,15H,1,5-10H2,2-3H3
InChIKeyWRXKCERNZXQYKL-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.37
Rot. Bonds10

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

2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 79113130) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID79113130
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESC=CCCCOCc1csc(CNCC(C)C)n1
InChIInChI=1S/C14H24N2OS/c1-4-5-6-7-17-10-13-11-18-14(16-13)9-15-8-12(2)3/h4,11-12,15H,1,5-10H2,2-3H3
InChIKeyWRXKCERNZXQYKL-UHFFFAOYSA-N
XLogP3.37
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 79113130) is 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is C=CCCCOCc1csc(CNCC(C)C)n1.
What is the InChIKey of 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is WRXKCERNZXQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-4-5-6-7-17-10-13-11-18-14(16-13)9-15-8-12(2)3/h4,11-12,15H,1,5-10H2,2-3H3.
What are the key properties of 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 268.43 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(pent-4-enoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 79113130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).