3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile

C15H19BrN2 — CID 114094933

IUPAC3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1(CNc2cc(Br)cc(C#N)c2)CCCCC1
InChIInChI=1S/C15H19BrN2/c1-15(5-3-2-4-6-15)11-18-14-8-12(10-17)7-13(16)9-14/h7-9,18H,2-6,11H2,1H3
InChIKeyMCSSCPWOSZJAAT-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.70
Rot. Bonds3

About 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile

3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile (PubChem CID 114094933) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile
PubChem CID114094933
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1(CNc2cc(Br)cc(C#N)c2)CCCCC1
InChIInChI=1S/C15H19BrN2/c1-15(5-3-2-4-6-15)11-18-14-8-12(10-17)7-13(16)9-14/h7-9,18H,2-6,11H2,1H3
InChIKeyMCSSCPWOSZJAAT-UHFFFAOYSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-[(1-methylcyclohexyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile (CID 114094933) is 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile is CC1(CNc2cc(Br)cc(C#N)c2)CCCCC1.
What is the InChIKey of 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile?
The InChIKey is MCSSCPWOSZJAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-15(5-3-2-4-6-15)11-18-14-8-12(10-17)7-13(16)9-14/h7-9,18H,2-6,11H2,1H3.
What are the key properties of 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile?
3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile has a molecular weight of 307.24 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 114094933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).