4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine

C16H32BrNO3 — CID 114682409

IUPAC4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine
SMILESCCCCOCCOCCOCCN1CCC(Br)C(C)C1
InChIInChI=1S/C16H32BrNO3/c1-3-4-8-19-10-12-21-13-11-20-9-7-18-6-5-16(17)15(2)14-18/h15-16H,3-14H2,1-2H3
InChIKeyMUTMORXOLHBOTP-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.94
Rot. Bonds12

About 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine

4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine (PubChem CID 114682409) has the molecular formula C16H32BrNO3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine.

Molecular Properties

Compound Name4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine
PubChem CID114682409
Molecular FormulaC16H32BrNO3
Molecular Weight366.34 g/mol
Exact Mass365.16
IUPAC Name4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine
SMILESCCCCOCCOCCOCCN1CCC(Br)C(C)C1
InChIInChI=1S/C16H32BrNO3/c1-3-4-8-19-10-12-21-13-11-20-9-7-18-6-5-16(17)15(2)14-18/h15-16H,3-14H2,1-2H3
InChIKeyMUTMORXOLHBOTP-UHFFFAOYSA-N
XLogP2.94
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-Methylbutoxy)ethoxy]ethyl]-4-propan-2-ylpiperidine
CID 167479540
1-[2-[2-(3-Methylbutoxy)ethoxy]ethyl]-4-(2-methylpropyl)piperidine
CID 169289973
4-[2-(Bromomethyl)pentyl]-3-ethylmorpholine
CID 65010728
4-[2-(Bromomethyl)pentyl]morpholine
CID 65010999
4-(Bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]piperidine
CID 80672765
4-(Bromomethyl)-1-(2-butoxyethyl)piperidine
CID 80676898
4-(Bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80676918
4-Bromo-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80678895
3-(Bromomethyl)-1-(2-butoxyethyl)piperidine
CID 80679528
4-Bromo-1-[2-(2-methoxyethoxy)ethyl]piperidine
CID 80679706
3-(Bromomethyl)-1-(2-ethoxyethyl)piperidine
CID 80679768
3-(Bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80679771

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine?
The IUPAC name of 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine (CID 114682409) is 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine.
What is the SMILES notation for 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine?
The canonical SMILES for 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine is CCCCOCCOCCOCCN1CCC(Br)C(C)C1.
What is the InChIKey of 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine?
The InChIKey is MUTMORXOLHBOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32BrNO3/c1-3-4-8-19-10-12-21-13-11-20-9-7-18-6-5-16(17)15(2)14-18/h15-16H,3-14H2,1-2H3.
What are the key properties of 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine?
4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine has a molecular weight of 366.34 g/mol, XLogP of 2.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-methylpiperidine is sourced from PubChem (CID 114682409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).