N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine

C17H24N2S — CID 82431325

IUPACN-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2ccccc2C)nc1CCC
InChIInChI=1S/C17H24N2S/c1-4-8-15-16(12-18-11-5-2)20-17(19-15)14-10-7-6-9-13(14)3/h6-7,9-10,18H,4-5,8,11-12H2,1-3H3
InChIKeyCUWLSOMWFJPJNH-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.57
Rot. Bonds7

About N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82431325) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82431325
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC NameN-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2ccccc2C)nc1CCC
InChIInChI=1S/C17H24N2S/c1-4-8-15-16(12-18-11-5-2)20-17(19-15)14-10-7-6-9-13(14)3/h6-7,9-10,18H,4-5,8,11-12H2,1-3H3
InChIKeyCUWLSOMWFJPJNH-UHFFFAOYSA-N
XLogP4.57
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82431325) is N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(-c2ccccc2C)nc1CCC.
What is the InChIKey of N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is CUWLSOMWFJPJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-4-8-15-16(12-18-11-5-2)20-17(19-15)14-10-7-6-9-13(14)3/h6-7,9-10,18H,4-5,8,11-12H2,1-3H3.
What are the key properties of N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 288.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82431325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).