4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride

C20H32ClNO2 — CID 3079963

IUPAC4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride
SMILESCCCCCOC1(c2ccccc2)CN(C)C2CCCCC2O1.Cl
InChIInChI=1S/C20H31NO2.ClH/c1-3-4-10-15-22-20(17-11-6-5-7-12-17)16-21(2)18-13-8-9-14-19(18)23-20;/h5-7,11-12,18-19H,3-4,8-10,13-16H2,1-2H3;1H
InChIKeyNQJJBEJOJUYEKJ-UHFFFAOYSA-N
MW353.93 g/mol
LogP4.74
Rot. Bonds6

About 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride

4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride (PubChem CID 3079963) has the molecular formula C20H32ClNO2 and a molecular weight of 353.93 g/mol. Its IUPAC name is 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride
PubChem CID3079963
Molecular FormulaC20H32ClNO2
Molecular Weight353.93 g/mol
Exact Mass353.21
IUPAC Name4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride
SMILESCCCCCOC1(c2ccccc2)CN(C)C2CCCCC2O1.Cl
InChIInChI=1S/C20H31NO2.ClH/c1-3-4-10-15-22-20(17-11-6-5-7-12-17)16-21(2)18-13-8-9-14-19(18)23-20;/h5-7,11-12,18-19H,3-4,8-10,13-16H2,1-2H3;1H
InChIKeyNQJJBEJOJUYEKJ-UHFFFAOYSA-N
XLogP4.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.93
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride?
The IUPAC name of 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride (CID 3079963) is 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride.
What is the SMILES notation for 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride?
The canonical SMILES for 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride is CCCCCOC1(c2ccccc2)CN(C)C2CCCCC2O1.Cl.
What is the InChIKey of 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride?
The InChIKey is NQJJBEJOJUYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2.ClH/c1-3-4-10-15-22-20(17-11-6-5-7-12-17)16-21(2)18-13-8-9-14-19(18)23-20;/h5-7,11-12,18-19H,3-4,8-10,13-16H2,1-2H3;1H.
What are the key properties of 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride?
4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride has a molecular weight of 353.93 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pentoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 3079963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).