N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine

C18H24N2O3 — CID 56682348

IUPACN-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H24N2O3/c1-3-4-5-6-13(2)19-10-15-11-21-18(20-15)14-7-8-16-17(9-14)23-12-22-16/h7-9,11,13,19H,3-6,10,12H2,1-2H3
InChIKeyJZTHUHLDOVOBCD-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.13
Rot. Bonds8

About N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine

N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (PubChem CID 56682348) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
PubChem CID56682348
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H24N2O3/c1-3-4-5-6-13(2)19-10-15-11-21-18(20-15)14-7-8-16-17(9-14)23-12-22-16/h7-9,11,13,19H,3-6,10,12H2,1-2H3
InChIKeyJZTHUHLDOVOBCD-UHFFFAOYSA-N
XLogP4.13
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (CID 56682348) is N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is CCCCCC(C)NCc1coc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The InChIKey is JZTHUHLDOVOBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-4-5-6-13(2)19-10-15-11-21-18(20-15)14-7-8-16-17(9-14)23-12-22-16/h7-9,11,13,19H,3-6,10,12H2,1-2H3.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine has a molecular weight of 316.40 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is sourced from PubChem (CID 56682348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).