(3S)-1-benzyl-3-bromo-3-methylpiperidine

C13H18BrN — CID 97176093

IUPAC(3S)-1-benzyl-3-bromo-3-methylpiperidine
SMILESC[C@]1(Br)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C13H18BrN/c1-13(14)8-5-9-15(11-13)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyCKMDFNQOKBENMO-ZDUSSCGKSA-N
MW268.20 g/mol
LogP3.44
Rot. Bonds2

About (3S)-1-benzyl-3-bromo-3-methylpiperidine

(3S)-1-benzyl-3-bromo-3-methylpiperidine (PubChem CID 97176093) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is (3S)-1-benzyl-3-bromo-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-bromo-3-methylpiperidine
PubChem CID97176093
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name(3S)-1-benzyl-3-bromo-3-methylpiperidine
SMILESC[C@]1(Br)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C13H18BrN/c1-13(14)8-5-9-15(11-13)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyCKMDFNQOKBENMO-ZDUSSCGKSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-methylpiperidin-3-ol
CID 15283107
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328
(6R)-8-benzyl-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 95043156
(5R)-9-benzyl-1,9-diazaspiro[4.5]decane
CID 86332339
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
1-benzylpyrrolidine;propane
CID 143692089
9-benzyl-1-(2-methylpropyl)-1,9-diazaspiro[4.5]decane
CID 134070880
3-(2-aminoethyl)-1-benzyl-N,N-dimethylpiperidin-3-amine
CID 83693634
1-benzylazepane
CID 10954328

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-bromo-3-methylpiperidine?
The IUPAC name of (3S)-1-benzyl-3-bromo-3-methylpiperidine (CID 97176093) is (3S)-1-benzyl-3-bromo-3-methylpiperidine.
What is the SMILES notation for (3S)-1-benzyl-3-bromo-3-methylpiperidine?
The canonical SMILES for (3S)-1-benzyl-3-bromo-3-methylpiperidine is C[C@]1(Br)CCCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-3-bromo-3-methylpiperidine?
The InChIKey is CKMDFNQOKBENMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18BrN/c1-13(14)8-5-9-15(11-13)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-bromo-3-methylpiperidine?
(3S)-1-benzyl-3-bromo-3-methylpiperidine has a molecular weight of 268.20 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-bromo-3-methylpiperidine is sourced from PubChem (CID 97176093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).