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

C17H26BrNO — CID 2184296

IUPAC(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
SMILESCc1cc(Br)ccc1OCCCN1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C17H26BrNO/c1-13-9-14(2)12-19(11-13)7-4-8-20-17-6-5-16(18)10-15(17)3/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyVWMVMSIKIGCBCD-KBPBESRZSA-N
MW340.31 g/mol
LogP4.50
Rot. Bonds5

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

(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine (PubChem CID 2184296) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is (3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
PubChem CID2184296
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
SMILESCc1cc(Br)ccc1OCCCN1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C17H26BrNO/c1-13-9-14(2)12-19(11-13)7-4-8-20-17-6-5-16(18)10-15(17)3/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyVWMVMSIKIGCBCD-KBPBESRZSA-N
XLogP4.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.50
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-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
(2R,6S)-4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888409
(2R,6R)-4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888410
4-[2-(4-bromo-2-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 2936182
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895
(3R,5S)-3,5-dimethyl-1-[3-(2,3,5-trimethylphenoxy)propyl]piperidine
CID 2181589
1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
CID 2935375
2-[3-(3,5-dimethylpiperidin-1-yl)propoxy]aniline
CID 43174256
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 7412942

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine?
The IUPAC name of (3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine (CID 2184296) is (3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine is Cc1cc(Br)ccc1OCCCN1C[C@@H](C)C[C@H](C)C1.
What is the InChIKey of (3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine?
The InChIKey is VWMVMSIKIGCBCD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-13-9-14(2)12-19(11-13)7-4-8-20-17-6-5-16(18)10-15(17)3/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine?
(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine has a molecular weight of 340.31 g/mol, XLogP of 4.50, 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-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 2184296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).