2-[(2-bromo-5-methylanilino)methyl]benzonitrile

C15H13BrN2 — CID 103865844

IUPAC2-[(2-bromo-5-methylanilino)methyl]benzonitrile
SMILESCc1ccc(Br)c(NCc2ccccc2C#N)c1
InChIInChI=1S/C15H13BrN2/c1-11-6-7-14(16)15(8-11)18-10-13-5-3-2-4-12(13)9-17/h2-8,18H,10H2,1H3
InChIKeySPPWPCJPZBJORV-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.24
Rot. Bonds3

About 2-[(2-bromo-5-methylanilino)methyl]benzonitrile

2-[(2-bromo-5-methylanilino)methyl]benzonitrile (PubChem CID 103865844) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-[(2-bromo-5-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-5-methylanilino)methyl]benzonitrile
PubChem CID103865844
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name2-[(2-bromo-5-methylanilino)methyl]benzonitrile
SMILESCc1ccc(Br)c(NCc2ccccc2C#N)c1
InChIInChI=1S/C15H13BrN2/c1-11-6-7-14(16)15(8-11)18-10-13-5-3-2-4-12(13)9-17/h2-8,18H,10H2,1H3
InChIKeySPPWPCJPZBJORV-UHFFFAOYSA-N
XLogP4.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluoro-4-methylanilino)methyl]benzonitrile
CID 28879330
2-bromo-N-[(2-methoxyphenyl)methyl]-5-methylaniline
CID 82761234
2-[(2-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62308969
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
2-bromo-N-[(2,4-dimethylphenyl)methyl]-5-methylaniline
CID 82761087
2-[[2-(methoxymethyl)phenyl]methylamino]-4-methylbenzonitrile
CID 62306735
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
2-[(2,3-dimethylanilino)methyl]benzonitrile
CID 28585691
4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 62879958
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methylanilino)methyl]benzonitrile?
The IUPAC name of 2-[(2-bromo-5-methylanilino)methyl]benzonitrile (CID 103865844) is 2-[(2-bromo-5-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-bromo-5-methylanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(2-bromo-5-methylanilino)methyl]benzonitrile is Cc1ccc(Br)c(NCc2ccccc2C#N)c1.
What is the InChIKey of 2-[(2-bromo-5-methylanilino)methyl]benzonitrile?
The InChIKey is SPPWPCJPZBJORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-11-6-7-14(16)15(8-11)18-10-13-5-3-2-4-12(13)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 2-[(2-bromo-5-methylanilino)methyl]benzonitrile?
2-[(2-bromo-5-methylanilino)methyl]benzonitrile has a molecular weight of 301.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 103865844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).