3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile

C18H17BrN2 — CID 115418275

IUPAC3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(C#N)cc2Br)c2ccccc21
InChIInChI=1S/C18H17BrN2/c1-12-6-8-17(15-5-3-2-4-14(12)15)21-18-9-7-13(11-20)10-16(18)19/h2-5,7,9-10,12,17,21H,6,8H2,1H3
InChIKeyCOCGSYFDPZVWIJ-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.37
Rot. Bonds2

About 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile

3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile (PubChem CID 115418275) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile
PubChem CID115418275
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(C#N)cc2Br)c2ccccc21
InChIInChI=1S/C18H17BrN2/c1-12-6-8-17(15-5-3-2-4-14(12)15)21-18-9-7-13(11-20)10-16(18)19/h2-5,7,9-10,12,17,21H,6,8H2,1H3
InChIKeyCOCGSYFDPZVWIJ-UHFFFAOYSA-N
XLogP5.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile
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3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
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3-bromo-4-(2-propylanilino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile (CID 115418275) is 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile is CC1CCC(Nc2ccc(C#N)cc2Br)c2ccccc21.
What is the InChIKey of 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile?
The InChIKey is COCGSYFDPZVWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2/c1-12-6-8-17(15-5-3-2-4-14(12)15)21-18-9-7-13(11-20)10-16(18)19/h2-5,7,9-10,12,17,21H,6,8H2,1H3.
What are the key properties of 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile?
3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile has a molecular weight of 341.25 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile is sourced from PubChem (CID 115418275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).