5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one

C12H16BrN3O — CID 62375404

IUPAC5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCCNC(C)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H16BrN3O/c1-3-4-14-7(2)8-5-10-11(6-9(8)13)16-12(17)15-10/h5-7,14H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyCXXAWMYFQBWBNS-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.68
Rot. Bonds4

About 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 62375404) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID62375404
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCCNC(C)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H16BrN3O/c1-3-4-14-7(2)8-5-10-11(6-9(8)13)16-12(17)15-10/h5-7,14H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyCXXAWMYFQBWBNS-UHFFFAOYSA-N
XLogP2.68
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-6-(1-bromoethyl)-1,3-dihydrobenzimidazol-2-one
CID 62374918
5-bromo-6-(1-hydroxy-2-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 62374571
5-(1-aminopropan-2-yl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 83903349
5-bromo-6-[(1S)-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
CID 82758247
5-(1-amino-2-methylbutyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 55068744
5-bromo-6-(1-bromohexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447855
5-bromo-6-(1-hydroxyhexyl)-1,3-dihydrobenzimidazol-2-one
CID 55068890
5-bromo-6-[2-ethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one
CID 62373406
5-bromo-6-(1-hydroxy-3-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 62373578
5-bromo-6-[2,2-dimethyl-1-(methylamino)butyl]-1,3-dihydrobenzimidazol-2-one
CID 62678786
5-bromo-6-[2-cyclopentyl-1-(ethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 62374056
5-bromo-6-[ethylamino(furan-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 62373407

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 62375404) is 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is CCCNC(C)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CXXAWMYFQBWBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-3-4-14-7(2)8-5-10-11(6-9(8)13)16-12(17)15-10/h5-7,14H,3-4H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 298.18 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[1-(propylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 62375404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).