1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid

C19H28BrNO5 — CID 2923704

IUPAC1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid
SMILESCc1cc(Br)ccc1OCCCCN1CCC(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26BrNO.C2H2O4/c1-14-7-10-19(11-8-14)9-3-4-12-20-17-6-5-16(18)13-15(17)2;3-1(4)2(5)6/h5-6,13-14H,3-4,7-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySKOWKLKRLXUVSW-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid

1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid (PubChem CID 2923704) has the molecular formula C19H28BrNO5 and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid
PubChem CID2923704
Molecular FormulaC19H28BrNO5
Molecular Weight430.34 g/mol
Exact Mass429.12
IUPAC Name1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid
SMILESCc1cc(Br)ccc1OCCCCN1CCC(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26BrNO.C2H2O4/c1-14-7-10-19(11-8-14)9-3-4-12-20-17-6-5-16(18)13-15(17)2;3-1(4)2(5)6/h5-6,13-14H,3-4,7-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySKOWKLKRLXUVSW-UHFFFAOYSA-N
XLogP3.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid (CID 2923704) is 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid is Cc1cc(Br)ccc1OCCCCN1CCC(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid?
The InChIKey is SKOWKLKRLXUVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO.C2H2O4/c1-14-7-10-19(11-8-14)9-3-4-12-20-17-6-5-16(18)13-15(17)2;3-1(4)2(5)6/h5-6,13-14H,3-4,7-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid?
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid has a molecular weight of 430.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2923704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).