(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium

C15H23BrNO+ — CID 7410909

IUPAC(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
SMILESC[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C15H22BrNO/c1-12-9-13(2)11-17(10-12)7-8-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/p+1/t12-,13-/m1/s1
InChIKeyASINSSNRTKKCSK-CHWSQXEVSA-O
MW313.26 g/mol
LogP2.39
Rot. Bonds4

About (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium

(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium (PubChem CID 7410909) has the molecular formula C15H23BrNO+ and a molecular weight of 313.26 g/mol. Its IUPAC name is (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
PubChem CID7410909
Molecular FormulaC15H23BrNO+
Molecular Weight313.26 g/mol
Exact Mass312.10
IUPAC Name(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
SMILESC[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C15H22BrNO/c1-12-9-13(2)11-17(10-12)7-8-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/p+1/t12-,13-/m1/s1
InChIKeyASINSSNRTKKCSK-CHWSQXEVSA-O
XLogP2.39
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride
CID 44655913
1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
CID 7380047
(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
CID 7412650
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
CID 7410857
N-(4-bromophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 6941596
2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513805
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
CID 7412941
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381409
2-(4-bromophenoxy)ethyl 2-methylcyclopropane-1-carboxylate
CID 55314844
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
CID 7285533

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium?
The IUPAC name of (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium (CID 7410909) is (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium.
What is the SMILES notation for (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium?
The canonical SMILES for (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium is C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(Br)cc2)C1.
What is the InChIKey of (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium?
The InChIKey is ASINSSNRTKKCSK-CHWSQXEVSA-O. The full InChI is InChI=1S/C15H22BrNO/c1-12-9-13(2)11-17(10-12)7-8-18-15-5-3-14(16)4-6-15/h3-6,12-13H,7-11H2,1-2H3/p+1/t12-,13-/m1/s1.
What are the key properties of (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium?
(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium has a molecular weight of 313.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium is sourced from PubChem (CID 7410909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).