1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid

C21H30NO5P — CID 76969563

IUPAC1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid
SMILESC[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1.O=P(O)(O)O
InChIInChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/t18-;/m1./s1
InChIKeyMCVUURBOSHQXMK-GMUIIQOCSA-N
MW407.45 g/mol
LogP3.60
Rot. Bonds6

About 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid

1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid (PubChem CID 76969563) has the molecular formula C21H30NO5P and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid.

Molecular Properties

Compound Name1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid
PubChem CID76969563
Molecular FormulaC21H30NO5P
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid
SMILESC[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1.O=P(O)(O)O
InChIInChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/t18-;/m1./s1
InChIKeyMCVUURBOSHQXMK-GMUIIQOCSA-N
XLogP3.60
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]-2-methylpiperidine
CID 168859772
1-[1-(2-benzylphenoxy)propan-2-yl]-2-methylpiperidine;hydrochloride
CID 169088627
1-[1-(2-benzylphenoxy)ethyl]pyrrolidine
CID 18678292
1-[1-(2-benzylphenoxy)propan-2-yl]piperidin-1-ium phosphate
CID 139596027
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
(6S)-5-[(2R)-1-(2-benzylphenoxy)propan-2-yl]-6-methyl-7,9,10-trioxa-5-aza-8λ5-phosphatricyclo[6.1.1.01,6]decane 8-oxide
CID 168859775
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium
CID 23781
1-(4-acetylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 78767258
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide
CID 23780

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid?
The IUPAC name of 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid (CID 76969563) is 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid.
What is the SMILES notation for 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid?
The canonical SMILES for 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid is C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1.O=P(O)(O)O.
What is the InChIKey of 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid?
The InChIKey is MCVUURBOSHQXMK-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/t18-;/m1./s1.
What are the key properties of 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid?
1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid has a molecular weight of 407.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid is sourced from PubChem (CID 76969563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).