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

C17H26BrNO — CID 2299722

IUPAC1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
SMILESCc1cc(Br)ccc1OCCCCN1CCC(C)CC1
InChIInChI=1S/C17H26BrNO/c1-14-7-10-19(11-8-14)9-3-4-12-20-17-6-5-16(18)13-15(17)2/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyVKEYFEWCJZVRRA-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.65
Rot. Bonds6

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

1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine (PubChem CID 2299722) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
PubChem CID2299722
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
SMILESCc1cc(Br)ccc1OCCCCN1CCC(C)CC1
InChIInChI=1S/C17H26BrNO/c1-14-7-10-19(11-8-14)9-3-4-12-20-17-6-5-16(18)13-15(17)2/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyVKEYFEWCJZVRRA-UHFFFAOYSA-N
XLogP4.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-[3-(4-bromo-2-fluorophenoxy)propyl]-4-methylpiperidine
CID 91800441
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184296
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
1-[4-(2,5-dimethylphenoxy)butyl]-4-methylpiperidine
CID 40804379
1-[4-(2-bromophenoxy)butyl]-4-methylpiperidine
CID 2888107
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
CID 2935375
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381409
(2R,6S)-4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888409

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine?
The IUPAC name of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine (CID 2299722) is 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine.
What is the SMILES notation for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine?
The canonical SMILES for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine is Cc1cc(Br)ccc1OCCCCN1CCC(C)CC1.
What is the InChIKey of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine?
The InChIKey is VKEYFEWCJZVRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-14-7-10-19(11-8-14)9-3-4-12-20-17-6-5-16(18)13-15(17)2/h5-6,13-14H,3-4,7-12H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine?
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine has a molecular weight of 340.31 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine is sourced from PubChem (CID 2299722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).