5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine

C12H19N — CID 89346875

IUPAC5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine
SMILESCC1(C)CCCNC2=CC=CCC21
InChIInChI=1S/C12H19N/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,7,10,13H,5-6,8-9H2,1-2H3
InChIKeyOTDXOUGCSOYTHS-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.86
Rot. Bonds

About 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine

5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine (PubChem CID 89346875) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine.

Molecular Properties

Compound Name5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine
PubChem CID89346875
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine
SMILESCC1(C)CCCNC2=CC=CCC21
InChIInChI=1S/C12H19N/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,7,10,13H,5-6,8-9H2,1-2H3
InChIKeyOTDXOUGCSOYTHS-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine?
The IUPAC name of 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine (CID 89346875) is 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine.
What is the SMILES notation for 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine?
The canonical SMILES for 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine is CC1(C)CCCNC2=CC=CCC21.
What is the InChIKey of 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine?
The InChIKey is OTDXOUGCSOYTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,7,10,13H,5-6,8-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine?
5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine has a molecular weight of 177.29 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,2,3,4,5a,6-hexahydro-1-benzazepine is sourced from PubChem (CID 89346875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).