1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine

C16H24BrNO — CID 176718659

IUPAC1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
SMILESCc1c(Br)cccc1OCCCCN1CCCCC1
InChIInChI=1S/C16H24BrNO/c1-14-15(17)8-7-9-16(14)19-13-6-5-12-18-10-3-2-4-11-18/h7-9H,2-6,10-13H2,1H3
InChIKeyCCXIGCUQXCBGFV-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.40
Rot. Bonds6

About 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine

1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine (PubChem CID 176718659) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine.

Molecular Properties

Compound Name1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
PubChem CID176718659
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
SMILESCc1c(Br)cccc1OCCCCN1CCCCC1
InChIInChI=1S/C16H24BrNO/c1-14-15(17)8-7-9-16(14)19-13-6-5-12-18-10-3-2-4-11-18/h7-9H,2-6,10-13H2,1H3
InChIKeyCCXIGCUQXCBGFV-UHFFFAOYSA-N
XLogP4.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.40
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-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
CID 134282650
1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]piperidine
CID 19431716
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperidine
CID 31196285
1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine
CID 19431737
1-bromo-3-butoxy-2-methylbenzene
CID 148580780
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-[4-(2-propan-2-ylphenoxy)butyl]piperidine;hydrochloride
CID 2865485

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine?
The IUPAC name of 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine (CID 176718659) is 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine.
What is the SMILES notation for 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine?
The canonical SMILES for 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine is Cc1c(Br)cccc1OCCCCN1CCCCC1.
What is the InChIKey of 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine?
The InChIKey is CCXIGCUQXCBGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-14-15(17)8-7-9-16(14)19-13-6-5-12-18-10-3-2-4-11-18/h7-9H,2-6,10-13H2,1H3.
What are the key properties of 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine?
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine has a molecular weight of 326.28 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine is sourced from PubChem (CID 176718659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).