(3S)-3-(3-bromo-2-methylphenyl)piperidine

C12H16BrN — CID 130792046

IUPAC(3S)-3-(3-bromo-2-methylphenyl)piperidine
SMILESCc1c(Br)cccc1[C@@H]1CCCNC1
InChIInChI=1S/C12H16BrN/c1-9-11(5-2-6-12(9)13)10-4-3-7-14-8-10/h2,5-6,10,14H,3-4,7-8H2,1H3/t10-/m1/s1
InChIKeyCPWREHSFTAAKNU-SNVBAGLBSA-N
MW254.17 g/mol
LogP3.22
Rot. Bonds1

About (3S)-3-(3-bromo-2-methylphenyl)piperidine

(3S)-3-(3-bromo-2-methylphenyl)piperidine (PubChem CID 130792046) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is (3S)-3-(3-bromo-2-methylphenyl)piperidine.

Molecular Properties

Compound Name(3S)-3-(3-bromo-2-methylphenyl)piperidine
PubChem CID130792046
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name(3S)-3-(3-bromo-2-methylphenyl)piperidine
SMILESCc1c(Br)cccc1[C@@H]1CCCNC1
InChIInChI=1S/C12H16BrN/c1-9-11(5-2-6-12(9)13)10-4-3-7-14-8-10/h2,5-6,10,14H,3-4,7-8H2,1H3/t10-/m1/s1
InChIKeyCPWREHSFTAAKNU-SNVBAGLBSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;3-(2-methylphenyl)piperidine
CID 144655647
(3R)-3-(2-bromo-3-fluorophenyl)piperidine
CID 130628517
(3R)-3-(2,3-difluorophenyl)piperidine
CID 93478481
(3R)-3-(2-bromophenyl)pyrrolidine
CID 95447261
2,3-dimethyl-4-piperidin-3-ylpyridine
CID 84662825
3-(3-methyl-2-phenylphenyl)piperidine
CID 143194831
3-(2,4-dimethylphenyl)piperidine
CID 10535662
3-(3-bromo-2-fluorophenyl)pyrrolidine
CID 83720848
3-(2,3-dichlorophenyl)piperidine
CID 24904244
3-(2-methylsulfonylphenyl)piperidine
CID 82388241
3-(7-bromo-1,3-benzodioxol-4-yl)piperidine
CID 117456883
3-(4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 84684757

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-2-methylphenyl)piperidine?
The IUPAC name of (3S)-3-(3-bromo-2-methylphenyl)piperidine (CID 130792046) is (3S)-3-(3-bromo-2-methylphenyl)piperidine.
What is the SMILES notation for (3S)-3-(3-bromo-2-methylphenyl)piperidine?
The canonical SMILES for (3S)-3-(3-bromo-2-methylphenyl)piperidine is Cc1c(Br)cccc1[C@@H]1CCCNC1.
What is the InChIKey of (3S)-3-(3-bromo-2-methylphenyl)piperidine?
The InChIKey is CPWREHSFTAAKNU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16BrN/c1-9-11(5-2-6-12(9)13)10-4-3-7-14-8-10/h2,5-6,10,14H,3-4,7-8H2,1H3/t10-/m1/s1.
What are the key properties of (3S)-3-(3-bromo-2-methylphenyl)piperidine?
(3S)-3-(3-bromo-2-methylphenyl)piperidine has a molecular weight of 254.17 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-2-methylphenyl)piperidine is sourced from PubChem (CID 130792046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).