N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine;methanesulfonic acid
Basic information
- CAS
67937-86-4- Standard SMILES
CC(C)(C)NC1=NCCNC(c2ccccc2)=C1.CS(=O)(=O)O- InChIKey
QAROCPJEUJODHA-UHFFFAOYSA-N- Molecular formula
- C16H25N3O3S
- Average molar mass
- 339.5 g/mol
- Monoisotopic mass
- 339.16166284
Names & identifiers
- Preferred name
- N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine;methanesulfonic acid
- IUPAC
- N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine;methanesulfonic acid
Names & synonyms
MLS00311601467937-86-4NSC339630CHEMBL1867128SCHEMBL11234236DTXSID70319090NSC-339630SMR001831572Methanesulfonic acid--N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine (1/1)
Database identifiers
- CAS
67937-86-4- PubChem CID
- 334448
- DTXSID
DTXSID70319090- ChEMBL
CHEMBL1867128
Properties
Computed structural properties
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 423
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Related reactions
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Compound notes
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