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

C17H17BrN2 — CID 43786547

IUPAC3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2ccc(C#N)cc2Br)cc1C
InChIInChI=1S/C17H17BrN2/c1-11-6-13(3)15(7-12(11)2)10-20-17-5-4-14(9-19)8-16(17)18/h4-8,20H,10H2,1-3H3
InChIKeySSWHPBZHAJIPBW-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.86
Rot. Bonds3

About 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile

3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile (PubChem CID 43786547) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
PubChem CID43786547
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
SMILESCc1cc(C)c(CNc2ccc(C#N)cc2Br)cc1C
InChIInChI=1S/C17H17BrN2/c1-11-6-13(3)15(7-12(11)2)10-20-17-5-4-14(9-19)8-16(17)18/h4-8,20H,10H2,1-3H3
InChIKeySSWHPBZHAJIPBW-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

3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
CID 62473676
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 54902973
4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
CID 82800949
3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43722774
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 107789978

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile (CID 43786547) is 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile is Cc1cc(C)c(CNc2ccc(C#N)cc2Br)cc1C.
What is the InChIKey of 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
The InChIKey is SSWHPBZHAJIPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-11-6-13(3)15(7-12(11)2)10-20-17-5-4-14(9-19)8-16(17)18/h4-8,20H,10H2,1-3H3.
What are the key properties of 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile?
3-bromo-4-[(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 3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43786547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).