5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile

C15H17BrN2 — CID 114890736

IUPAC5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCC(C1CC1)C1CC1
InChIInChI=1S/C15H17BrN2/c16-13-5-6-15(12(7-13)8-17)18-9-14(10-1-2-10)11-3-4-11/h5-7,10-11,14,18H,1-4,9H2
InChIKeyVBHHVJKVIKPKAC-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.17
Rot. Bonds5

About 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile

5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile (PubChem CID 114890736) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile
PubChem CID114890736
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCC(C1CC1)C1CC1
InChIInChI=1S/C15H17BrN2/c16-13-5-6-15(12(7-13)8-17)18-9-14(10-1-2-10)11-3-4-11/h5-7,10-11,14,18H,1-4,9H2
InChIKeyVBHHVJKVIKPKAC-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
CID 114890677
5-chloro-2-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile (CID 114890736) is 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile is N#Cc1cc(Br)ccc1NCC(C1CC1)C1CC1.
What is the InChIKey of 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile?
The InChIKey is VBHHVJKVIKPKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c16-13-5-6-15(12(7-13)8-17)18-9-14(10-1-2-10)11-3-4-11/h5-7,10-11,14,18H,1-4,9H2.
What are the key properties of 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile?
5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile has a molecular weight of 305.22 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile is sourced from PubChem (CID 114890736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).