5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile

C17H17BrN2 — CID 82707559

IUPAC5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2ccc(Br)cc2C#N)cc1C
InChIInChI=1S/C17H17BrN2/c1-11-6-13(3)15(7-12(11)2)10-20-17-5-4-16(18)8-14(17)9-19/h4-8,20H,10H2,1-3H3
InChIKeyTYKUHLAWOKDPEZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.86
Rot. Bonds3

About 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile

5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile (PubChem CID 82707559) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
PubChem CID82707559
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2ccc(Br)cc2C#N)cc1C
InChIInChI=1S/C17H17BrN2/c1-11-6-13(3)15(7-12(11)2)10-20-17-5-4-16(18)8-14(17)9-19/h4-8,20H,10H2,1-3H3
InChIKeyTYKUHLAWOKDPEZ-UHFFFAOYSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide
CID 114480636
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile (CID 82707559) is 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile is Cc1cc(C)c(CNc2ccc(Br)cc2C#N)cc1C.
What is the InChIKey of 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The InChIKey is TYKUHLAWOKDPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-11-6-13(3)15(7-12(11)2)10-20-17-5-4-16(18)8-14(17)9-19/h4-8,20H,10H2,1-3H3.
What are the key properties of 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile has a molecular weight of 329.24 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 82707559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).