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

C21H32N2O — CID 56682802

IUPACN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2ccc(CCCC)cc2)n1
InChIInChI=1S/C21H32N2O/c1-4-6-8-9-17(3)22-15-20-16-24-21(23-20)19-13-11-18(12-14-19)10-7-5-2/h11-14,16-17,22H,4-10,15H2,1-3H3
InChIKeyVDAWBGQGULWBCU-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.74
Rot. Bonds11

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

N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (PubChem CID 56682802) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
PubChem CID56682802
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC NameN-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2ccc(CCCC)cc2)n1
InChIInChI=1S/C21H32N2O/c1-4-6-8-9-17(3)22-15-20-16-24-21(23-20)19-13-11-18(12-14-19)10-7-5-2/h11-14,16-17,22H,4-10,15H2,1-3H3
InChIKeyVDAWBGQGULWBCU-UHFFFAOYSA-N
XLogP5.74
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.74
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-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The IUPAC name of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (CID 56682802) is N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.
What is the SMILES notation for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The canonical SMILES for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is CCCCCC(C)NCc1coc(-c2ccc(CCCC)cc2)n1.
What is the InChIKey of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The InChIKey is VDAWBGQGULWBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-4-6-8-9-17(3)22-15-20-16-24-21(23-20)19-13-11-18(12-14-19)10-7-5-2/h11-14,16-17,22H,4-10,15H2,1-3H3.
What are the key properties of N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine has a molecular weight of 328.50 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is sourced from PubChem (CID 56682802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).