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

C14H26N2OS — CID 55073158

IUPACN-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COC(C)CC(C)C)cs1
InChIInChI=1S/C14H26N2OS/c1-5-6-15-8-14-16-13(10-18-14)9-17-12(4)7-11(2)3/h10-12,15H,5-9H2,1-4H3
InChIKeyVLQIFTJSWVXNIF-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.59
Rot. Bonds9

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

N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 55073158) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID55073158
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC NameN-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COC(C)CC(C)C)cs1
InChIInChI=1S/C14H26N2OS/c1-5-6-15-8-14-16-13(10-18-14)9-17-12(4)7-11(2)3/h10-12,15H,5-9H2,1-4H3
InChIKeyVLQIFTJSWVXNIF-UHFFFAOYSA-N
XLogP3.59
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 55073158) is N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(COC(C)CC(C)C)cs1.
What is the InChIKey of N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is VLQIFTJSWVXNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-5-6-15-8-14-16-13(10-18-14)9-17-12(4)7-11(2)3/h10-12,15H,5-9H2,1-4H3.
What are the key properties of N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 270.44 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpentan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 55073158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).