(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine

C17H25BrClNO — CID 7412942

IUPAC(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
SMILESCc1cc(Cl)c(OCCCN2C[C@@H](C)C[C@H](C)C2)c(Br)c1
InChIInChI=1S/C17H25BrClNO/c1-12-8-15(18)17(16(19)9-12)21-6-4-5-20-10-13(2)7-14(3)11-20/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyYAEDUFNYVDYWSJ-KBPBESRZSA-N
MW374.75 g/mol
LogP5.16
Rot. Bonds5

About (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine

(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine (PubChem CID 7412942) has the molecular formula C17H25BrClNO and a molecular weight of 374.75 g/mol. Its IUPAC name is (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
PubChem CID7412942
Molecular FormulaC17H25BrClNO
Molecular Weight374.75 g/mol
Exact Mass373.08
IUPAC Name(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
SMILESCc1cc(Cl)c(OCCCN2C[C@@H](C)C[C@H](C)C2)c(Br)c1
InChIInChI=1S/C17H25BrClNO/c1-12-8-15(18)17(16(19)9-12)21-6-4-5-20-10-13(2)7-14(3)11-20/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyYAEDUFNYVDYWSJ-KBPBESRZSA-N
XLogP5.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.75
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
CID 7412941
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
CID 2961137
4-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]morpholine
CID 2299958
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
CID 2944706
(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184296
(3R,5S)-3,5-dimethyl-1-[3-(2,3,5-trimethylphenoxy)propyl]piperidine
CID 2181589
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
(3S,5S)-3,5-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 11979093
1-[3-(2-chloro-4,6-dimethylphenoxy)propyl]piperidine
CID 2263039
4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 2935813
(3R)-1-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]-3-methylpiperidine
CID 887574

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine?
The IUPAC name of (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine (CID 7412942) is (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine is Cc1cc(Cl)c(OCCCN2C[C@@H](C)C[C@H](C)C2)c(Br)c1.
What is the InChIKey of (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine?
The InChIKey is YAEDUFNYVDYWSJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25BrClNO/c1-12-8-15(18)17(16(19)9-12)21-6-4-5-20-10-13(2)7-14(3)11-20/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine?
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine has a molecular weight of 374.75 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 7412942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).