3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine

C18H28BrN — CID 79432294

IUPAC3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine
SMILESCCC(C)CC1(CC)CCNCC1c1cccc(Br)c1
InChIInChI=1S/C18H28BrN/c1-4-14(3)12-18(5-2)9-10-20-13-17(18)15-7-6-8-16(19)11-15/h6-8,11,14,17,20H,4-5,9-10,12-13H2,1-3H3
InChIKeyJWDMLFRRZJCCSL-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.36
Rot. Bonds5

About 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine

3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine (PubChem CID 79432294) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine
PubChem CID79432294
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC Name3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine
SMILESCCC(C)CC1(CC)CCNCC1c1cccc(Br)c1
InChIInChI=1S/C18H28BrN/c1-4-14(3)12-18(5-2)9-10-20-13-17(18)15-7-6-8-16(19)11-15/h6-8,11,14,17,20H,4-5,9-10,12-13H2,1-3H3
InChIKeyJWDMLFRRZJCCSL-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine?
The IUPAC name of 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine (CID 79432294) is 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine.
What is the SMILES notation for 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine?
The canonical SMILES for 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine is CCC(C)CC1(CC)CCNCC1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine?
The InChIKey is JWDMLFRRZJCCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-4-14(3)12-18(5-2)9-10-20-13-17(18)15-7-6-8-16(19)11-15/h6-8,11,14,17,20H,4-5,9-10,12-13H2,1-3H3.
What are the key properties of 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine?
3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine has a molecular weight of 338.33 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-ethyl-4-(2-methylbutyl)piperidine is sourced from PubChem (CID 79432294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).