5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one

C13H18BrN3O — CID 62952299

IUPAC5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)(C)CCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H18BrN3O/c1-13(2,3)4-5-15-9-7-11-10(6-8(9)14)16-12(18)17-11/h6-7,15H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyWHRMZTVDAIQRSE-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.47
Rot. Bonds3

About 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one

5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 62952299) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID62952299
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)(C)CCNc1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H18BrN3O/c1-13(2,3)4-5-15-9-7-11-10(6-8(9)14)16-12(18)17-11/h6-7,15H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyWHRMZTVDAIQRSE-UHFFFAOYSA-N
XLogP3.47
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-6-[2-(tert-butylamino)ethylamino]-1,3-dihydrobenzimidazol-2-one
CID 107445230
5-bromo-6-(heptylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741354
5-bromo-6-[(3,4-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43790101
5-bromo-6-(2,6-dimethylheptan-4-ylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741294
5-bromo-6-[(4-bromo-3-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66474217
5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
CID 79708425
5-bromo-6-[(3-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43230523
5-bromo-6-(3-methylbutan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741366
(2R)-2-amino-N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,3-dimethylbutanamide
CID 103928868
5-(1-aminopropan-2-ylamino)-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 103388874
5-bromo-6-[(4-propylcyclohexyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 43741303
5-bromo-6-[(2,4-dihydroxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43741346

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one (CID 62952299) is 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one is CC(C)(C)CCNc1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is WHRMZTVDAIQRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-13(2,3)4-5-15-9-7-11-10(6-8(9)14)16-12(18)17-11/h6-7,15H,4-5H2,1-3H3,(H2,16,17,18).
What are the key properties of 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 312.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3,3-dimethylbutylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 62952299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).