N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine
Basic information
- CAS
57552-77-9- Standard SMILES
CC(C)(C)NC1=NCCNC(c2ccccc2)=C1- InChIKey
GWYCOTJQPGWSMJ-UHFFFAOYSA-N- Molecular formula
- C15H21N3
- Average molar mass
- 243.35 g/mol
- Monoisotopic mass
- 243.17354768
Names & identifiers
- Preferred name
- N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine
- IUPAC
- N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine
Names & synonyms
57552-77-9SCHEMBL11231776DTXSID30319091
Database identifiers
- CAS
57552-77-9- PubChem CID
- 334449
- DTXSID
DTXSID30319091- ChEMBL
CHEMBL221387
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 36.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 330
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Compound notes
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