N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine

C22H29NO2 — CID 71449821

IUPACN-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine
SMILESCCC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1
InChIInChI=1S/C22H29NO2/c1-2-15-22(20-11-7-4-8-12-20)24-17-14-21(25-22)13-16-23-18-19-9-5-3-6-10-19/h3-12,21,23H,2,13-18H2,1H3/t21-,22-/m1/s1
InChIKeyHFZOBSUDNHIYLN-FGZHOGPDSA-N
MW339.48 g/mol
LogP4.62
Rot. Bonds8

About N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine

N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine (PubChem CID 71449821) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine
PubChem CID71449821
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC NameN-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine
SMILESCCC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1
InChIInChI=1S/C22H29NO2/c1-2-15-22(20-11-7-4-8-12-20)24-17-14-21(25-22)13-16-23-18-19-9-5-3-6-10-19/h3-12,21,23H,2,13-18H2,1H3/t21-,22-/m1/s1
InChIKeyHFZOBSUDNHIYLN-FGZHOGPDSA-N
XLogP4.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.62
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-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine?
The IUPAC name of N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine (CID 71449821) is N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine is CCC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1.
What is the InChIKey of N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine?
The InChIKey is HFZOBSUDNHIYLN-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H29NO2/c1-2-15-22(20-11-7-4-8-12-20)24-17-14-21(25-22)13-16-23-18-19-9-5-3-6-10-19/h3-12,21,23H,2,13-18H2,1H3/t21-,22-/m1/s1.
What are the key properties of N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine?
N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine has a molecular weight of 339.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R,4R)-2-phenyl-2-propyl-1,3-dioxan-4-yl]ethanamine is sourced from PubChem (CID 71449821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).