(2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine

C18H27NO — CID 97255009

IUPAC(2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine
SMILESCc1cccc([C@@H]2CCCCN2C2CCOCC2)c1C
InChIInChI=1S/C18H27NO/c1-14-6-5-7-17(15(14)2)18-8-3-4-11-19(18)16-9-12-20-13-10-16/h5-7,16,18H,3-4,8-13H2,1-2H3/t18-/m0/s1
InChIKeyVOFNPIGJHFXMGT-SFHVURJKSA-N
MW273.42 g/mol
LogP4.01
Rot. Bonds2

About (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine

(2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine (PubChem CID 97255009) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine
PubChem CID97255009
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine
SMILESCc1cccc([C@@H]2CCCCN2C2CCOCC2)c1C
InChIInChI=1S/C18H27NO/c1-14-6-5-7-17(15(14)2)18-8-3-4-11-19(18)16-9-12-20-13-10-16/h5-7,16,18H,3-4,8-13H2,1-2H3/t18-/m0/s1
InChIKeyVOFNPIGJHFXMGT-SFHVURJKSA-N
XLogP4.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 281037
2-(2-Ethoxy-ethyl)-1-phenyl-1,2,3,4-tetrahydro-isoquinoline
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CID 16681847
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine?
The IUPAC name of (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine (CID 97255009) is (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine?
The canonical SMILES for (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine is Cc1cccc([C@@H]2CCCCN2C2CCOCC2)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine?
The InChIKey is VOFNPIGJHFXMGT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27NO/c1-14-6-5-7-17(15(14)2)18-8-3-4-11-19(18)16-9-12-20-13-10-16/h5-7,16,18H,3-4,8-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine?
(2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine has a molecular weight of 273.42 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenyl)-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 97255009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).