4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile

C16H14BrClN2O2 — CID 112831630

IUPAC4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
SMILESCOc1cc(Br)c(CNc2ccc(C#N)c(Cl)c2)cc1OC
InChIInChI=1S/C16H14BrClN2O2/c1-21-15-5-11(13(17)7-16(15)22-2)9-20-12-4-3-10(8-19)14(18)6-12/h3-7,20H,9H2,1-2H3
InChIKeyLLMPONYMDIRXJG-UHFFFAOYSA-N
MW381.66 g/mol
LogP4.60
Rot. Bonds5

About 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile

4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile (PubChem CID 112831630) has the molecular formula C16H14BrClN2O2 and a molecular weight of 381.66 g/mol. Its IUPAC name is 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
PubChem CID112831630
Molecular FormulaC16H14BrClN2O2
Molecular Weight381.66 g/mol
Exact Mass379.99
IUPAC Name4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
SMILESCOc1cc(Br)c(CNc2ccc(C#N)c(Cl)c2)cc1OC
InChIInChI=1S/C16H14BrClN2O2/c1-21-15-5-11(13(17)7-16(15)22-2)9-20-12-4-3-10(8-19)14(18)6-12/h3-7,20H,9H2,1-2H3
InChIKeyLLMPONYMDIRXJG-UHFFFAOYSA-N
XLogP4.60
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile
CID 84593512
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
CID 43775127
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide
CID 133300427
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile (CID 112831630) is 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile is COc1cc(Br)c(CNc2ccc(C#N)c(Cl)c2)cc1OC.
What is the InChIKey of 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile?
The InChIKey is LLMPONYMDIRXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O2/c1-21-15-5-11(13(17)7-16(15)22-2)9-20-12-4-3-10(8-19)14(18)6-12/h3-7,20H,9H2,1-2H3.
What are the key properties of 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile?
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile has a molecular weight of 381.66 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 112831630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).