4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile

C13H13BrN4 — CID 114901585

IUPAC4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cn1ccnc1)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C13H13BrN4/c1-10(8-18-5-4-16-9-18)17-13-6-12(14)3-2-11(13)7-15/h2-6,9-10,17H,8H2,1H3
InChIKeyCGCHMZQDVJXASZ-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.02
Rot. Bonds4

About 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile

4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile (PubChem CID 114901585) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
PubChem CID114901585
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cn1ccnc1)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C13H13BrN4/c1-10(8-18-5-4-16-9-18)17-13-6-12(14)3-2-11(13)7-15/h2-6,9-10,17H,8H2,1H3
InChIKeyCGCHMZQDVJXASZ-UHFFFAOYSA-N
XLogP3.02
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
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2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
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N-[(4-bromo-2-chlorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
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5-bromo-N-(1-imidazol-1-ylpropan-2-yl)-2-methylbenzamide
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4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
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4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
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CID 106875615

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile (CID 114901585) is 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile is CC(Cn1ccnc1)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile?
The InChIKey is CGCHMZQDVJXASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-10(8-18-5-4-16-9-18)17-13-6-12(14)3-2-11(13)7-15/h2-6,9-10,17H,8H2,1H3.
What are the key properties of 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile?
4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 114901585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).