N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine

C21H32N2O — CID 46220182

IUPACN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H32N2O/c1-6-7-8-9-16(2)22-14-19-15-24-20(23-19)17-10-12-18(13-11-17)21(3,4)5/h10-13,15-16,22H,6-9,14H2,1-5H3
InChIKeyHSMVGFCHIJPNRL-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.70
Rot. Bonds8

About N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine

N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (PubChem CID 46220182) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
PubChem CID46220182
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC NameN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H32N2O/c1-6-7-8-9-16(2)22-14-19-15-24-20(23-19)17-10-12-18(13-11-17)21(3,4)5/h10-13,15-16,22H,6-9,14H2,1-5H3
InChIKeyHSMVGFCHIJPNRL-UHFFFAOYSA-N
XLogP5.70
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.70
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-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The IUPAC name of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (CID 46220182) is N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.
What is the SMILES notation for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The canonical SMILES for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is CCCCCC(C)NCc1coc(-c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The InChIKey is HSMVGFCHIJPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-6-7-8-9-16(2)22-14-19-15-24-20(23-19)17-10-12-18(13-11-17)21(3,4)5/h10-13,15-16,22H,6-9,14H2,1-5H3.
What are the key properties of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine has a molecular weight of 328.50 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is sourced from PubChem (CID 46220182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).