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

C19H23NO2 — CID 53304342

IUPACN-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESc1ccc(CNCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C19H23NO2/c1-3-7-16(8-4-1)15-20-13-11-18-12-14-21-19(22-18)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19+/m1/s1
InChIKeyJLNLKCUPVSEAMW-MOPGFXCFSA-N
MW297.40 g/mol
LogP3.67
Rot. Bonds6

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

N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine (PubChem CID 53304342) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
PubChem CID53304342
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC NameN-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESc1ccc(CNCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C19H23NO2/c1-3-7-16(8-4-1)15-20-13-11-18-12-14-21-19(22-18)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19+/m1/s1
InChIKeyJLNLKCUPVSEAMW-MOPGFXCFSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.67
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-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The IUPAC name of N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine (CID 53304342) is N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine is c1ccc(CNCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The InChIKey is JLNLKCUPVSEAMW-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-7-16(8-4-1)15-20-13-11-18-12-14-21-19(22-18)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19+/m1/s1.
What are the key properties of N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine has a molecular weight of 297.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine is sourced from PubChem (CID 53304342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).