N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine

C20H25NO — CID 164614355

IUPACN-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
SMILESc1ccc(CNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C20H25NO/c1-3-8-17(9-4-1)16-21-15-14-19-12-7-13-20(22-19)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20+/m0/s1
InChIKeyKCBHKHSZASKQOF-VQTJNVASSA-N
MW295.43 g/mol
LogP4.48
Rot. Bonds6

About N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine

N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine (PubChem CID 164614355) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
PubChem CID164614355
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC NameN-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
SMILESc1ccc(CNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C20H25NO/c1-3-8-17(9-4-1)16-21-15-14-19-12-7-13-20(22-19)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20+/m0/s1
InChIKeyKCBHKHSZASKQOF-VQTJNVASSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,6R)-6-phenyloxan-2-yl]ethanamine?
The IUPAC name of N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine (CID 164614355) is N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine is c1ccc(CNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine?
The InChIKey is KCBHKHSZASKQOF-VQTJNVASSA-N. The full InChI is InChI=1S/C20H25NO/c1-3-8-17(9-4-1)16-21-15-14-19-12-7-13-20(22-19)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20+/m0/s1.
What are the key properties of N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine?
N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine has a molecular weight of 295.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine is sourced from PubChem (CID 164614355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).