2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile

C15H19BrN2 — CID 114881190

IUPAC2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1(C)CCCCC1Nc1cccc(Br)c1C#N
InChIInChI=1S/C15H19BrN2/c1-15(2)9-4-3-8-14(15)18-13-7-5-6-12(16)11(13)10-17/h5-7,14,18H,3-4,8-9H2,1-2H3
InChIKeyVNJIEIUVIKSJPS-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.70
Rot. Bonds2

About 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile

2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile (PubChem CID 114881190) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile
PubChem CID114881190
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1(C)CCCCC1Nc1cccc(Br)c1C#N
InChIInChI=1S/C15H19BrN2/c1-15(2)9-4-3-8-14(15)18-13-7-5-6-12(16)11(13)10-17/h5-7,14,18H,3-4,8-9H2,1-2H3
InChIKeyVNJIEIUVIKSJPS-UHFFFAOYSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile (CID 114881190) is 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile is CC1(C)CCCCC1Nc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile?
The InChIKey is VNJIEIUVIKSJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-15(2)9-4-3-8-14(15)18-13-7-5-6-12(16)11(13)10-17/h5-7,14,18H,3-4,8-9H2,1-2H3.
What are the key properties of 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile?
2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile has a molecular weight of 307.24 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 114881190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).