3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile

C15H19BrN2 — CID 102816981

IUPAC3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1(C)CCCC(Nc2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C15H19BrN2/c1-15(2)5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h6-8,13,18H,3-5,9H2,1-2H3
InChIKeyBNXHUBFPNUTJHP-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.70
Rot. Bonds2

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

3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile (PubChem CID 102816981) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile
PubChem CID102816981
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1(C)CCCC(Nc2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C15H19BrN2/c1-15(2)5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h6-8,13,18H,3-5,9H2,1-2H3
InChIKeyBNXHUBFPNUTJHP-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 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile (CID 102816981) is 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile is CC1(C)CCCC(Nc2cc(Br)cc(C#N)c2)C1.
What is the InChIKey of 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile?
The InChIKey is BNXHUBFPNUTJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-15(2)5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h6-8,13,18H,3-5,9H2,1-2H3.
What are the key properties of 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile?
3-bromo-5-[(3,3-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 3-bromo-5-[(3,3-dimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 102816981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).