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

C21H28ClNO2 — CID 53304818

IUPACN-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride
SMILESCC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1.Cl
InChIInChI=1S/C21H27NO2.ClH/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;1H/t20-,21-;/m1./s1
InChIKeyNPIXGBHVRAOCEL-MUCZFFFMSA-N
MW361.91 g/mol
LogP4.66
Rot. Bonds7

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

N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride (PubChem CID 53304818) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride
PubChem CID53304818
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC NameN-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride
SMILESCC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1.Cl
InChIInChI=1S/C21H27NO2.ClH/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;1H/t20-,21-;/m1./s1
InChIKeyNPIXGBHVRAOCEL-MUCZFFFMSA-N
XLogP4.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.91
LogP ≤ 54.66
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-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride?
The IUPAC name of N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride (CID 53304818) is N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride?
The canonical SMILES for N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride is CC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1.Cl.
What is the InChIKey of N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride?
The InChIKey is NPIXGBHVRAOCEL-MUCZFFFMSA-N. The full InChI is InChI=1S/C21H27NO2.ClH/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;1H/t20-,21-;/m1./s1.
What are the key properties of N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride?
N-benzyl-2-[(2R,4R)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride has a molecular weight of 361.91 g/mol, XLogP of 4.66, 7 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-ethyl-2-phenyl-1,3-dioxan-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 53304818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).