12H-(1)Benzoxepino(5,4-b)indole, 6,7-dihydro-12-(3-dimethylaminopropyl)-
Basic information
- CAS
37683-59-3- Standard SMILES
CN(C)CCCn1c2c(c3ccccc31)CCOc1ccccc1-2- InChIKey
IEEGBRXFJYMBKD-UHFFFAOYSA-N- Molecular formula
- C21H24N2O
- Average molar mass
- 320.4 g/mol
- Monoisotopic mass
- 320.18886339
Names & identifiers
- Preferred name
- 12H-(1)Benzoxepino(5,4-b)indole, 6,7-dihydro-12-(3-dimethylaminopropyl)-
- IUPAC
- 3-(6,7-dihydro-[1]benzoxepino[5,4-b]indol-12-yl)-N,N-dimethylpropan-1-amine
- English name
- 6,7-Dihydro-N,N-dimethyl-12H-[1]benzoxepino[5,4-b]indole-12-propan-1-amine
- Molecular formula
- C21H24N2O
- Molecular weight
- 320.43
Names & synonyms
12H-(1)BENZOXEPINO(5,4-b)INDOLE, 6,7-DIHYDRO-12-(3-DIMETHYLAMINOPROPYL)-37683-59-36,7-Dihydro-12-(3-dimethylaminopropyl)-12H-(1)benzoxepino(5,4-b)indole12-(3-Dimethylaminopropyl)-12H-6,7-dihydrobenz(2',3')oxepino(4,5-b)indoleDTXSID60191120RefChem:236452DTXCID701136113-(6,7-Dihydro-12H-[1]benzoxepino[5,4-b]indol-12-yl)-N,N-dimethylpropan-1-amine12H-[1]Benzoxepino[5,4-b]indole-12-propanamine, 6,7-dihydro-N,N-dimethyl-6,7-Dihydro-N,N-dimethyl-12H-[1]benzoxepino[5,4-b]indole-12-propan-1-amine
Database identifiers
- CAS
37683-59-3- PubChem CID
- 37813
- DTXSID
DTXSID60191120- Nikkaji
- J67.945C
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 17.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- Boiling point
- 509.3 · 509.3±38.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 9.6 · 9.60±0.28(Predicted)
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Compound notes
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