4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine

C16H24BrNO — CID 170321333

IUPAC4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
SMILESCc1c(Br)cccc1OCCCC1(C)CCNCC1
InChIInChI=1S/C16H24BrNO/c1-13-14(17)5-3-6-15(13)19-12-4-7-16(2)8-10-18-11-9-16/h3,5-6,18H,4,7-12H2,1-2H3
InChIKeyBISBFOHJQHWECG-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.31
Rot. Bonds5

About 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine

4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine (PubChem CID 170321333) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine.

Molecular Properties

Compound Name4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
PubChem CID170321333
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
SMILESCc1c(Br)cccc1OCCCC1(C)CCNCC1
InChIInChI=1S/C16H24BrNO/c1-13-14(17)5-3-6-15(13)19-12-4-7-16(2)8-10-18-11-9-16/h3,5-6,18H,4,7-12H2,1-2H3
InChIKeyBISBFOHJQHWECG-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-butoxy-2-methylbenzene
CID 148580780
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 170312807
1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
CID 86697160
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine
CID 170321208
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720177
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium
CID 129019967
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
4-[3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propyl]piperidine
CID 170321215
1-bromo-3-methoxy-2-methylbenzene
CID 18505255

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine?
The IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine (CID 170321333) is 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine.
What is the SMILES notation for 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine?
The canonical SMILES for 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine is Cc1c(Br)cccc1OCCCC1(C)CCNCC1.
What is the InChIKey of 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine?
The InChIKey is BISBFOHJQHWECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-13-14(17)5-3-6-15(13)19-12-4-7-16(2)8-10-18-11-9-16/h3,5-6,18H,4,7-12H2,1-2H3.
What are the key properties of 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine?
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine has a molecular weight of 326.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine is sourced from PubChem (CID 170321333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).