5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine
Basic information
- CAS
748111-29-7- Standard SMILES
CC1CCNCC(N)=N1- InChIKey
QYXFDMZPEAOFSY-UHFFFAOYSA-N- Molecular formula
- C6H13N3
- Average molar mass
- 127.19 g/mol
Names & identifiers
- Preferred name
- 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine
- IUPAC
- 5-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine
- English name
- 1H-1,4-Diazepin-3-amine,2,5,6,7-tetrahydro-5-methyl-(9CI)
- Molecular formula
- C6H13N3
- Molecular weight
- 127.19
Names & synonyms
SCHEMBL90556395-methyl-2,5,6,7-tetrahydro-1H-1,4-diazepin-3-amine1H-1,4-Diazepin-3-amine, 2,5,6,7-tetrahydro-5-methyl-1H-1,4-Diazepin-3-amine,2,5,6,7-tetrahydro-5-methyl-(9CI)
Database identifiers
- CAS
748111-29-7
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 119
Physicochemical properties
- Boiling point
- 242.2 · 242.2±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 8.84 · 8.84±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…