2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine

C14H28ClNO — CID 63387252

IUPAC2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
SMILESCC(C)CCOCCN1CCCCC1CCCl
InChIInChI=1S/C14H28ClNO/c1-13(2)7-11-17-12-10-16-9-4-3-5-14(16)6-8-15/h13-14H,3-12H2,1-2H3
InChIKeyLHMSMTJASSMRRW-UHFFFAOYSA-N
MW261.84 g/mol
LogP3.53
Rot. Bonds8

About 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine

2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine (PubChem CID 63387252) has the molecular formula C14H28ClNO and a molecular weight of 261.84 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
PubChem CID63387252
Molecular FormulaC14H28ClNO
Molecular Weight261.84 g/mol
Exact Mass261.19
IUPAC Name2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
SMILESCC(C)CCOCCN1CCCCC1CCCl
InChIInChI=1S/C14H28ClNO/c1-13(2)7-11-17-12-10-16-9-4-3-5-14(16)6-8-15/h13-14H,3-12H2,1-2H3
InChIKeyLHMSMTJASSMRRW-UHFFFAOYSA-N
XLogP3.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.84
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The IUPAC name of 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine (CID 63387252) is 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine.
What is the SMILES notation for 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The canonical SMILES for 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine is CC(C)CCOCCN1CCCCC1CCCl.
What is the InChIKey of 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
The InChIKey is LHMSMTJASSMRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28ClNO/c1-13(2)7-11-17-12-10-16-9-4-3-5-14(16)6-8-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine?
2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine has a molecular weight of 261.84 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine is sourced from PubChem (CID 63387252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).