4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine

C16H24BrNO3 — CID 67687828

IUPAC4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine
SMILESCOCOCCOc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C16H24BrNO3/c1-19-12-20-8-9-21-16-11-14(2-3-15(16)17)10-13-4-6-18-7-5-13/h2-3,11,13,18H,4-10,12H2,1H3
InChIKeyGDQZFXZYDCYHQW-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.99
Rot. Bonds8

About 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine

4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine (PubChem CID 67687828) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine
PubChem CID67687828
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine
SMILESCOCOCCOc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C16H24BrNO3/c1-19-12-20-8-9-21-16-11-14(2-3-15(16)17)10-13-4-6-18-7-5-13/h2-3,11,13,18H,4-10,12H2,1H3
InChIKeyGDQZFXZYDCYHQW-UHFFFAOYSA-N
XLogP2.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine
CID 44579321
(2R)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine
CID 44579322
2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]ethanol
CID 58270902
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine
CID 59318289
2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid
CID 66926860
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine hydrochloride
CID 67000209
(2r,3r)-2-[alpha-(2-Bromophenoxy)benzyl]morpholine
CID 91060608
4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine
CID 143214311
4-(4-Bromo-2-fluoro-5-methoxyphenyl)piperidine
CID 84814341
4-(4-Bromo-3-fluoro-5-methoxyphenyl)piperidine
CID 84814342
3-[(2-Bromo-5-fluoro-3-methoxyphenyl)methyl]piperidine
CID 117486663
4-[(2-Bromo-5-fluoro-3-methoxyphenyl)methyl]piperidine
CID 117486682

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine?
The IUPAC name of 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine (CID 67687828) is 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine?
The canonical SMILES for 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine is COCOCCOc1cc(CC2CCNCC2)ccc1Br.
What is the InChIKey of 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine?
The InChIKey is GDQZFXZYDCYHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-19-12-20-8-9-21-16-11-14(2-3-15(16)17)10-13-4-6-18-7-5-13/h2-3,11,13,18H,4-10,12H2,1H3.
What are the key properties of 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine?
4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine has a molecular weight of 358.28 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 67687828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).