N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine

C17H24N2S — CID 56661591

IUPACN-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H24N2S/c1-3-4-6-9-14(2)18-12-16-13-20-17(19-16)15-10-7-5-8-11-15/h5,7-8,10-11,13-14,18H,3-4,6,9,12H2,1-2H3
InChIKeyXEYOFINRTRMXEP-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.87
Rot. Bonds8

About N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine

N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine (PubChem CID 56661591) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine
PubChem CID56661591
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC NameN-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H24N2S/c1-3-4-6-9-14(2)18-12-16-13-20-17(19-16)15-10-7-5-8-11-15/h5,7-8,10-11,13-14,18H,3-4,6,9,12H2,1-2H3
InChIKeyXEYOFINRTRMXEP-UHFFFAOYSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.87
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-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine (CID 56661591) is N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1csc(-c2ccccc2)n1.
What is the InChIKey of N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine?
The InChIKey is XEYOFINRTRMXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-3-4-6-9-14(2)18-12-16-13-20-17(19-16)15-10-7-5-8-11-15/h5,7-8,10-11,13-14,18H,3-4,6,9,12H2,1-2H3.
What are the key properties of N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine?
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine has a molecular weight of 288.46 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptan-2-amine is sourced from PubChem (CID 56661591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).