4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride

C14H27ClN2O — CID 119930605

IUPAC4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
SMILESC1CCC2C(C1)OCCN2CC1CCNCC1.Cl
InChIInChI=1S/C14H26N2O.ClH/c1-2-4-14-13(3-1)16(9-10-17-14)11-12-5-7-15-8-6-12;/h12-15H,1-11H2;1H
InChIKeyVNCQPBLBZKXRJJ-UHFFFAOYSA-N
MW274.84 g/mol
LogP2.05
Rot. Bonds2

About 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride

4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride (PubChem CID 119930605) has the molecular formula C14H27ClN2O and a molecular weight of 274.84 g/mol. Its IUPAC name is 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
PubChem CID119930605
Molecular FormulaC14H27ClN2O
Molecular Weight274.84 g/mol
Exact Mass274.18
IUPAC Name4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
SMILESC1CCC2C(C1)OCCN2CC1CCNCC1.Cl
InChIInChI=1S/C14H26N2O.ClH/c1-2-4-14-13(3-1)16(9-10-17-14)11-12-5-7-15-8-6-12;/h12-15H,1-11H2;1H
InChIKeyVNCQPBLBZKXRJJ-UHFFFAOYSA-N
XLogP2.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.84
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride with MolForge

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Related Compounds

4-[(2-methylpiperidin-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 106741006
4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 131137093
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074
(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 130608443
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
1-(oxan-4-ylmethyl)-2-piperidin-4-ylazepane
CID 64852197
4-[(3-methylpiperidin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 107069146
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperazin-1-ylpropan-2-ol
CID 65447936
4-(2-piperidin-3-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62355656
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxolan-3-amine
CID 66236927
2-cyclohexyl-4-(piperidin-4-ylmethyl)morpholine
CID 120852973
(4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124728902

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The IUPAC name of 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride (CID 119930605) is 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride.
What is the SMILES notation for 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The canonical SMILES for 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride is C1CCC2C(C1)OCCN2CC1CCNCC1.Cl.
What is the InChIKey of 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The InChIKey is VNCQPBLBZKXRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O.ClH/c1-2-4-14-13(3-1)16(9-10-17-14)11-12-5-7-15-8-6-12;/h12-15H,1-11H2;1H.
What are the key properties of 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride has a molecular weight of 274.84 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 119930605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).