1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid

C17H23BrClNO5 — CID 2935852

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCCOc2ccc(Br)cc2Cl)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO.C2H2O4/c1-12-4-2-7-18(11-12)8-3-9-19-15-6-5-13(16)10-14(15)17;3-1(4)2(5)6/h5-6,10,12H,2-4,7-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLPPQZAATPCQUND-UHFFFAOYSA-N
MW436.73 g/mol
LogP3.76
Rot. Bonds5

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid (PubChem CID 2935852) has the molecular formula C17H23BrClNO5 and a molecular weight of 436.73 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid
PubChem CID2935852
Molecular FormulaC17H23BrClNO5
Molecular Weight436.73 g/mol
Exact Mass435.04
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCCOc2ccc(Br)cc2Cl)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO.C2H2O4/c1-12-4-2-7-18(11-12)8-3-9-19-15-6-5-13(16)10-14(15)17;3-1(4)2(5)6/h5-6,10,12H,2-4,7-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLPPQZAATPCQUND-UHFFFAOYSA-N
XLogP3.76
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 53.76
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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Related Compounds

1-(3-(4-Bromo-2-chlorophenoxy)propyl)-4-methylpiperidine
CID 2364329
1-{2-[2-(4-Bromo-2-chlorophenoxy)ethoxy]ethyl}-4-methylpiperidine oxalate
CID 2887488
1-[3-(2-Bromo-6-chloro-4-methylphenoxy)propyl]piperidine oxalate
CID 2922560
[3-(4-Bromo-2-chlorophenoxy)propyl](2-methoxyethyl)amine oxalate
CID 2922897
[4-(4-Bromo-2-chlorophenoxy)butyl](3-methoxypropyl)amine oxalate
CID 2923184
1-{2-[2-(2-Bromo-4-chlorophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923968
4-[2-(4-Bromo-2-chlorophenoxy)ethyl]morpholine oxalate
CID 2923989
1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}-4-methylpiperidine oxalate
CID 2924000
1-{2-[2-(4-Bromo-2-chlorophenoxy)ethoxy]ethyl}-3-methylpiperidine oxalate
CID 2934078
1-[2-(2,4-Dichlorophenoxy)ethyl]-3,5-dimethylpiperidine oxalate
CID 2934364
1-[2-(4-Bromophenoxy)ethyl]-3,5-dimethylpiperidine oxalate
CID 2934453
N-benzyl-3-(4-bromo-2-chlorophenoxy)-1-propanamine oxalate
CID 2935175

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid (CID 2935852) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid is CC1CCCN(CCCOc2ccc(Br)cc2Cl)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid?
The InChIKey is LPPQZAATPCQUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO.C2H2O4/c1-12-4-2-7-18(11-12)8-3-9-19-15-6-5-13(16)10-14(15)17;3-1(4)2(5)6/h5-6,10,12H,2-4,7-9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid has a molecular weight of 436.73 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylpiperidine;oxalic acid is sourced from PubChem (CID 2935852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).