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

C20H25NO2 — CID 53304511

IUPACN-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine
SMILESc1ccc(CNCCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C20H25NO2/c1-3-8-17(9-4-1)16-21-14-7-12-19-13-15-22-20(23-19)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20+/m1/s1
InChIKeyXGHUIVFGZHRWHE-UXHICEINSA-N
MW311.43 g/mol
LogP4.06
Rot. Bonds7

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

N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine (PubChem CID 53304511) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine
PubChem CID53304511
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC NameN-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine
SMILESc1ccc(CNCCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C20H25NO2/c1-3-8-17(9-4-1)16-21-14-7-12-19-13-15-22-20(23-19)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20+/m1/s1
InChIKeyXGHUIVFGZHRWHE-UXHICEINSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.06
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-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine?
The IUPAC name of N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine (CID 53304511) is N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine?
The canonical SMILES for N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine is c1ccc(CNCCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine?
The InChIKey is XGHUIVFGZHRWHE-UXHICEINSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-8-17(9-4-1)16-21-14-7-12-19-13-15-22-20(23-19)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20+/m1/s1.
What are the key properties of N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine?
N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine has a molecular weight of 311.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine is sourced from PubChem (CID 53304511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).