3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine

C17H25NO — CID 82245842

IUPAC3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine
SMILESCc1cc(CC2CCCNC2)cc2c1OCCCC2
InChIInChI=1S/C17H25NO/c1-13-9-15(10-14-5-4-7-18-12-14)11-16-6-2-3-8-19-17(13)16/h9,11,14,18H,2-8,10,12H2,1H3
InChIKeySMNTXWULHLEZLI-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.25
Rot. Bonds2

About 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine

3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine (PubChem CID 82245842) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine
PubChem CID82245842
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine
SMILESCc1cc(CC2CCCNC2)cc2c1OCCCC2
InChIInChI=1S/C17H25NO/c1-13-9-15(10-14-5-4-7-18-12-14)11-16-6-2-3-8-19-17(13)16/h9,11,14,18H,2-8,10,12H2,1H3
InChIKeySMNTXWULHLEZLI-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine
CID 82244186
(3S)-3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 39345701
3-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperidine
CID 84785524
3-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidine
CID 117418923
3-methyl-5-(piperidin-3-ylmethyl)phenol
CID 84778623
(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol
CID 82248255
(3S)-3-[(4,5-dimethylfuran-2-yl)methyl]piperidine
CID 131093396
3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 82498563
3-[(3-ethyl-4-methylphenyl)methyl]piperidine
CID 84785651
6-(piperidin-3-ylmethyl)-1,3-benzodioxol-4-ol
CID 84797363
3-[(6,7-dimethyl-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117371526
3-[[4-(2-methylpropyl)phenyl]methyl]piperidine
CID 82049038

Frequently Asked Questions

What is the IUPAC name of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine?
The IUPAC name of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine (CID 82245842) is 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine.
What is the SMILES notation for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine?
The canonical SMILES for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine is Cc1cc(CC2CCCNC2)cc2c1OCCCC2.
What is the InChIKey of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine?
The InChIKey is SMNTXWULHLEZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13-9-15(10-14-5-4-7-18-12-14)11-16-6-2-3-8-19-17(13)16/h9,11,14,18H,2-8,10,12H2,1H3.
What are the key properties of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine?
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine has a molecular weight of 259.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine is sourced from PubChem (CID 82245842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).