3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile

C14H17BrN2 — CID 102816831

IUPAC3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile
SMILESCC1(C)CCCC1Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H17BrN2/c1-14(2)5-3-4-13(14)17-12-7-10(9-16)6-11(15)8-12/h6-8,13,17H,3-5H2,1-2H3
InChIKeyWZYPSEJZNVDHBV-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.31
Rot. Bonds2

About 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile

3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile (PubChem CID 102816831) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile
PubChem CID102816831
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile
SMILESCC1(C)CCCC1Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H17BrN2/c1-14(2)5-3-4-13(14)17-12-7-10(9-16)6-11(15)8-12/h6-8,13,17H,3-5H2,1-2H3
InChIKeyWZYPSEJZNVDHBV-UHFFFAOYSA-N
XLogP4.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile (CID 102816831) is 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile is CC1(C)CCCC1Nc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile?
The InChIKey is WZYPSEJZNVDHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-14(2)5-3-4-13(14)17-12-7-10(9-16)6-11(15)8-12/h6-8,13,17H,3-5H2,1-2H3.
What are the key properties of 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile?
3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile has a molecular weight of 293.21 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile is sourced from PubChem (CID 102816831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).