2-amino-4-{5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
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Basic information
- CAS
438195-71-2- Standard SMILES
Cc1cc(C)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1ccc(Br)cc1- InChIKey
IYFHUPYDJWDOHX-UHFFFAOYSA-N- Molecular formula
- C28H25BrN4O
- Average molar mass
- 513.4 g/mol
- Monoisotopic mass
- 512.12117
Names & identifiers
- Preferred name
- 2-amino-4-{5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
- IUPAC
- 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
- English name
- 2-amino-4-{5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
- Molecular formula
- C28H25BrN4O
- Molecular weight
- 513.4283
Names & synonyms
2-amino-4-{5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrileOprea1_132702Oprea1_335084AK-968/41017063STK955848AKOS003308908AKOS0220927072-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile2-amino-4-{5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
Database identifiers
- CAS
438195-71-2- PubChem CID
- 5047555
Properties
Computed structural propertiesFilling in
- XLogP
- 5.5
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 979
Related reactions
0 records
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Compound notes
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