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

C21H27NO2 — CID 71449820

IUPACN-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESCC[C@]1(c2ccccc2)OCC[C@H](CCNCc2ccccc2)O1
InChIInChI=1S/C21H27NO2/c1-2-21(19-11-7-4-8-12-19)23-16-14-20(24-21)13-15-22-17-18-9-5-3-6-10-18/h3-12,20,22H,2,13-17H2,1H3/t20-,21-/m0/s1
InChIKeyHSDJKXKQVVQRKG-SFTDATJTSA-N
MW325.45 g/mol
LogP4.23
Rot. Bonds7

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

N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine (PubChem CID 71449820) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine
PubChem CID71449820
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESCC[C@]1(c2ccccc2)OCC[C@H](CCNCc2ccccc2)O1
InChIInChI=1S/C21H27NO2/c1-2-21(19-11-7-4-8-12-19)23-16-14-20(24-21)13-15-22-17-18-9-5-3-6-10-18/h3-12,20,22H,2,13-17H2,1H3/t20-,21-/m0/s1
InChIKeyHSDJKXKQVVQRKG-SFTDATJTSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.23
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,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The IUPAC name of N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine (CID 71449820) is N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine is CC[C@]1(c2ccccc2)OCC[C@H](CCNCc2ccccc2)O1.
What is the InChIKey of N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The InChIKey is HSDJKXKQVVQRKG-SFTDATJTSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-21(19-11-7-4-8-12-19)23-16-14-20(24-21)13-15-22-17-18-9-5-3-6-10-18/h3-12,20,22H,2,13-17H2,1H3/t20-,21-/m0/s1.
What are the key properties of N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine?
N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine has a molecular weight of 325.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine is sourced from PubChem (CID 71449820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).