2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine

C12H21N — CID 123188346

IUPAC2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine
SMILESCC1CCC2=CCCCC2CN1C
InChIInChI=1S/C12H21N/c1-10-7-8-11-5-3-4-6-12(11)9-13(10)2/h5,10,12H,3-4,6-9H2,1-2H3
InChIKeyNYYIQVIPJPTNNU-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.83
Rot. Bonds

About 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine

2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine (PubChem CID 123188346) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine.

Molecular Properties

Compound Name2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine
PubChem CID123188346
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine
SMILESCC1CCC2=CCCCC2CN1C
InChIInChI=1S/C12H21N/c1-10-7-8-11-5-3-4-6-12(11)9-13(10)2/h5,10,12H,3-4,6-9H2,1-2H3
InChIKeyNYYIQVIPJPTNNU-UHFFFAOYSA-N
XLogP2.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine?
The IUPAC name of 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine (CID 123188346) is 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine.
What is the SMILES notation for 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine?
The canonical SMILES for 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine is CC1CCC2=CCCCC2CN1C.
What is the InChIKey of 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine?
The InChIKey is NYYIQVIPJPTNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-10-7-8-11-5-3-4-6-12(11)9-13(10)2/h5,10,12H,3-4,6-9H2,1-2H3.
What are the key properties of 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine?
2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine has a molecular weight of 179.31 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,3,4,5,7,8,9,9a-octahydro-2-benzazepine is sourced from PubChem (CID 123188346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).