N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine

C20H25NO2 — CID 122195259

IUPACN-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine
SMILESCC[C@]1(c2ccccc2)COC[C@H](CNCc2ccccc2)O1
InChIInChI=1S/C20H25NO2/c1-2-20(18-11-7-4-8-12-18)16-22-15-19(23-20)14-21-13-17-9-5-3-6-10-17/h3-12,19,21H,2,13-16H2,1H3/t19-,20+/m0/s1
InChIKeyDSJWZNARKYVJRH-VQTJNVASSA-N
MW311.43 g/mol
LogP3.50
Rot. Bonds6

About N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine

N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine (PubChem CID 122195259) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine
PubChem CID122195259
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC NameN-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine
SMILESCC[C@]1(c2ccccc2)COC[C@H](CNCc2ccccc2)O1
InChIInChI=1S/C20H25NO2/c1-2-20(18-11-7-4-8-12-18)16-22-15-19(23-20)14-21-13-17-9-5-3-6-10-17/h3-12,19,21H,2,13-16H2,1H3/t19-,20+/m0/s1
InChIKeyDSJWZNARKYVJRH-VQTJNVASSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine?
The IUPAC name of N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine (CID 122195259) is N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine is CC[C@]1(c2ccccc2)COC[C@H](CNCc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine?
The InChIKey is DSJWZNARKYVJRH-VQTJNVASSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-20(18-11-7-4-8-12-18)16-22-15-19(23-20)14-21-13-17-9-5-3-6-10-17/h3-12,19,21H,2,13-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine?
N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine has a molecular weight of 311.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2S,6S)-6-ethyl-6-phenyl-1,4-dioxan-2-yl]methanamine is sourced from PubChem (CID 122195259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).