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

C18H21NO2 — CID 122195257

IUPACN-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine
SMILESc1ccc(CNC[C@H]2COC[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C18H21NO2/c1-3-7-15(8-4-1)11-19-12-17-13-20-14-18(21-17)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+/m0/s1
InChIKeyVHVZNPMMXKIJMS-ZWKOTPCHSA-N
MW283.37 g/mol
LogP2.93
Rot. Bonds5

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

N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine (PubChem CID 122195257) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine
PubChem CID122195257
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine
SMILESc1ccc(CNC[C@H]2COC[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C18H21NO2/c1-3-7-15(8-4-1)11-19-12-17-13-20-14-18(21-17)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+/m0/s1
InChIKeyVHVZNPMMXKIJMS-ZWKOTPCHSA-N
XLogP2.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.93
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-phenyl-1,4-dioxan-2-yl]methanamine?
The IUPAC name of N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine (CID 122195257) is N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine is c1ccc(CNC[C@H]2COC[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine?
The InChIKey is VHVZNPMMXKIJMS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-7-15(8-4-1)11-19-12-17-13-20-14-18(21-17)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+/m0/s1.
What are the key properties of N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine?
N-benzyl-1-[(2S,6S)-6-phenyl-1,4-dioxan-2-yl]methanamine has a molecular weight of 283.37 g/mol, XLogP of 2.93, 5 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-phenyl-1,4-dioxan-2-yl]methanamine is sourced from PubChem (CID 122195257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).