Basic information
- CAS
102516-96-1- Standard SMILES
CCN(CC)CCn1c(Cc2cccc(OC)c2)nc2ccccc21- InChIKey
DKGPIAALXIUMNA-UHFFFAOYSA-N- Molecular formula
- C21H27N3O
- Average molar mass
- 337.5 g/mol
- Monoisotopic mass
- 337.21541249
Names & identifiers
- Preferred name
- Benzimidazole, 1-(2-(diethylamino)ethyl)-2-(3-methoxybenzyl)-
- IUPAC
- N,N-diethyl-2-[2-[(3-methoxyphenyl)methyl]benzimidazol-1-yl]ethanamine
- English name
- 1-(2-Diethylaminoethyl)-2-(3-methoxybenzyl)-benzimidazole
- Molecular formula
- C21H27N3O
- Molecular weight
- 337.46
Names & synonyms
102516-96-1BENZIMIDAZOLE, 1-(2-(DIETHYLAMINO)ETHYL)-2-(3-METHOXYBENZYL)-1-(2-Diethylaminoethyl)-2-(3-methoxybenzyl)-benzimidazoleBRN 0700380DTXSID801452465-23-12-00345 (Beilstein Handbook Reference)RefChem:325805DTXCID8067737N,N-diethyl-2-[2-[(3-methoxyphenyl)methyl]benzimidazol-1-yl]ethanamineNSC663643CHEMBL1981846NSC-663643
Show more names
1H-Benzimidazole-1-ethanamine, N,N-diethyl-2-[(3-methoxyphenyl)methyl]-
NCI60_021860N,N-Diethyl-2-(2-(3-methoxybenzyl)-1H-benzimidazol-1-yl)ethanamineN,N-Diethyl-N-(2-(2-(3-methoxybenzyl)-1H-benzimidazol-1-yl)ethyl)amineN,N-Diethyl-2-{2-[(3-methoxyphenyl)methyl]-1H-1,3-benzimidazol-1-yl}ethan-1-amine
Database identifiers
- CAS
102516-96-1- PubChem CID
- 59451
- DTXSID
DTXSID80145246- ChEMBL
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 30.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 387
Physicochemical properties
- Boiling point
- 510.7 · 510.7±40.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- pka
- 10.01 · 10.01±0.25(Predicted)
- InChI
- InChI=1S/C21H27N3O/c1-4-23(5-2)13-14-24-20-12-7-6-11-19(20)22-21(24)16-17-9-8-10-18(15-17)25-3/h6-12,15H,4-5,13-14,16H2,1-3H3
- InChIKey
- DKGPIAALXIUMNA-UHFFFAOYSA-N
- SMILES
- C1(CC2=CC=CC(OC)=C2)N(CCN(CC)CC)C2=CC=CC=C2N=1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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