5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile

C18H19BrN2 — CID 82693179

IUPAC5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
SMILESCC(C)(C)c1ccc(CNc2ccc(Br)cc2C#N)cc1
InChIInChI=1S/C18H19BrN2/c1-18(2,3)15-6-4-13(5-7-15)12-21-17-9-8-16(19)10-14(17)11-20/h4-10,21H,12H2,1-3H3
InChIKeyBUQVNVWGNWJTKI-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.23
Rot. Bonds3

About 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile

5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile (PubChem CID 82693179) has the molecular formula C18H19BrN2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
PubChem CID82693179
Molecular FormulaC18H19BrN2
Molecular Weight343.27 g/mol
Exact Mass342.07
IUPAC Name5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
SMILESCC(C)(C)c1ccc(CNc2ccc(Br)cc2C#N)cc1
InChIInChI=1S/C18H19BrN2/c1-18(2,3)15-6-4-13(5-7-15)12-21-17-9-8-16(19)10-14(17)11-20/h4-10,21H,12H2,1-3H3
InChIKeyBUQVNVWGNWJTKI-UHFFFAOYSA-N
XLogP5.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
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5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile
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5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile (CID 82693179) is 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile is CC(C)(C)c1ccc(CNc2ccc(Br)cc2C#N)cc1.
What is the InChIKey of 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile?
The InChIKey is BUQVNVWGNWJTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2/c1-18(2,3)15-6-4-13(5-7-15)12-21-17-9-8-16(19)10-14(17)11-20/h4-10,21H,12H2,1-3H3.
What are the key properties of 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile?
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile has a molecular weight of 343.27 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 82693179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).