3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile

C15H12BrClN2 — CID 66160570

IUPAC3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1cc(Cl)ccc1Br
InChIInChI=1S/C15H12BrClN2/c1-10-2-3-11(8-18)6-15(10)19-9-12-7-13(17)4-5-14(12)16/h2-7,19H,9H2,1H3
InChIKeyBSZHUKANEZYLTF-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.89
Rot. Bonds3

About 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile

3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile (PubChem CID 66160570) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
PubChem CID66160570
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1cc(Cl)ccc1Br
InChIInChI=1S/C15H12BrClN2/c1-10-2-3-11(8-18)6-15(10)19-9-12-7-13(17)4-5-14(12)16/h2-7,19H,9H2,1H3
InChIKeyBSZHUKANEZYLTF-UHFFFAOYSA-N
XLogP4.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 65323502
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2-methylaniline
CID 66161311
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 54902973
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylpyridin-3-amine
CID 66161162
3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
CID 62105766
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile (CID 66160570) is 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCc1cc(Cl)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile?
The InChIKey is BSZHUKANEZYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-10-2-3-11(8-18)6-15(10)19-9-12-7-13(17)4-5-14(12)16/h2-7,19H,9H2,1H3.
What are the key properties of 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile?
3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile has a molecular weight of 335.63 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 66160570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).