1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane

C22H33NO — CID 90792425

IUPAC1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane
SMILESCC.CN1CCCc2ccccc2C1Cc1ccccc1.COC
InChIInChI=1S/C18H21N.C2H6O.C2H6/c1-19-13-7-11-16-10-5-6-12-17(16)18(19)14-15-8-3-2-4-9-15;1-3-2;1-2/h2-6,8-10,12,18H,7,11,13-14H2,1H3;1-2H3;1-2H3
InChIKeyPSCFWAZHXZWSEB-UHFFFAOYSA-N
MW327.51 g/mol
LogP5.14
Rot. Bonds2

About 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane

1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane (PubChem CID 90792425) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane.

Molecular Properties

Compound Name1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane
PubChem CID90792425
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane
SMILESCC.CN1CCCc2ccccc2C1Cc1ccccc1.COC
InChIInChI=1S/C18H21N.C2H6O.C2H6/c1-19-13-7-11-16-10-5-6-12-17(16)18(19)14-15-8-3-2-4-9-15;1-3-2;1-2/h2-6,8-10,12,18H,7,11,13-14H2,1H3;1-2H3;1-2H3
InChIKeyPSCFWAZHXZWSEB-UHFFFAOYSA-N
XLogP5.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane?
The IUPAC name of 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane (CID 90792425) is 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane.
What is the SMILES notation for 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane?
The canonical SMILES for 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane is CC.CN1CCCc2ccccc2C1Cc1ccccc1.COC.
What is the InChIKey of 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane?
The InChIKey is PSCFWAZHXZWSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N.C2H6O.C2H6/c1-19-13-7-11-16-10-5-6-12-17(16)18(19)14-15-8-3-2-4-9-15;1-3-2;1-2/h2-6,8-10,12,18H,7,11,13-14H2,1H3;1-2H3;1-2H3.
What are the key properties of 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane?
1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane has a molecular weight of 327.51 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-1,3,4,5-tetrahydro-2-benzazepine;ethane;methoxymethane is sourced from PubChem (CID 90792425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).