Mdl 27695
Basic information
- CAS
117654-71-4- Standard SMILES
c1ccc(CNCCCNCCCCCCCNCCCNCc2ccccc2)cc1- InChIKey
HZKTVSPJAMOCGF-UHFFFAOYSA-N- Molecular formula
- C27H44N4
- Average molar mass
- 424.7 g/mol
- Monoisotopic mass
- 424.35659742
Overview
structure given in first source
Names & identifiers
- Preferred name
- Mdl 27695
- IUPAC
- N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine
Names & synonyms
Mdl 27695Mdl-276951,7-Heptanediamine, N,N'-bis(3-((phenylmethyl)amino)propyl)-117654-71-4XWL44YH4RWDTXSID50151859N,N'-Bis(3-((phenylmethyl)amino)propyl)-1,7-heptanediamineRefChem:156135DTXCID4074350N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamineN,N'-Bis(3-((phenylmethyl)amino)propyl)-1,7-diaminoheptaneN,N'-bis{3-[(phenylmethyl)amino]propyl}-1,7-diaminoheptane
Show more names
CHEMBL40258SCHEMBL7015048N~1~,N~7~-Bis[3-(benzylamino)propyl]heptane-1,7-diamineN1,N7-Bis[3-[(phenylmethyl)amino]propyl]-1,7-heptanediamine1,7-Heptanediamine, N1,N7-bis[3-[(phenylmethyl)amino]propyl]-
Database identifiers
- CAS
117654-71-4- PubChem CID
- 72453
- DTXSID
DTXSID50151859- ChEMBL
CHEMBL40258- UNII
- XWL44YH4RW
- Nikkaji
- J373.890F
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 48.1 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 20
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 330
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Related reactions
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Compound notes
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