1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid

C20H24BrNO5 — CID 2935862

IUPAC1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCOc2ccc3ccccc3c2Br)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H22BrNO.C2H2O4/c1-14-5-4-10-20(13-14)11-12-21-17-9-8-15-6-2-3-7-16(15)18(17)19;3-1(4)2(5)6/h2-3,6-9,14H,4-5,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyAAVYQEIAQDJKNU-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.87
Rot. Bonds4

About 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid

1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid (PubChem CID 2935862) has the molecular formula C20H24BrNO5 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid
PubChem CID2935862
Molecular FormulaC20H24BrNO5
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Name1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCOc2ccc3ccccc3c2Br)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H22BrNO.C2H2O4/c1-14-5-4-10-20(13-14)11-12-21-17-9-8-15-6-2-3-7-16(15)18(17)19;3-1(4)2(5)6/h2-3,6-9,14H,4-5,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyAAVYQEIAQDJKNU-UHFFFAOYSA-N
XLogP3.87
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid (CID 2935862) is 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid is CC1CCCN(CCOc2ccc3ccccc3c2Br)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid?
The InChIKey is AAVYQEIAQDJKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO.C2H2O4/c1-14-5-4-10-20(13-14)11-12-21-17-9-8-15-6-2-3-7-16(15)18(17)19;3-1(4)2(5)6/h2-3,6-9,14H,4-5,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid?
1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid has a molecular weight of 438.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-3-methylpiperidine;oxalic acid is sourced from PubChem (CID 2935862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).