N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline

C14H11BrCl3NO — CID 43324015

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
SMILESCOc1ccc(Br)cc1CNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl3NO/c1-20-14-3-2-9(15)4-8(14)7-19-13-6-11(17)10(16)5-12(13)18/h2-6,19H,7H2,1H3
InChIKeyAFBPWCLVIODKJN-UHFFFAOYSA-N
MW395.51 g/mol
LogP6.03
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline

N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline (PubChem CID 43324015) has the molecular formula C14H11BrCl3NO and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
PubChem CID43324015
Molecular FormulaC14H11BrCl3NO
Molecular Weight395.51 g/mol
Exact Mass392.91
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
SMILESCOc1ccc(Br)cc1CNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl3NO/c1-20-14-3-2-9(15)4-8(14)7-19-13-6-11(17)10(16)5-12(13)18/h2-6,19H,7H2,1H3
InChIKeyAFBPWCLVIODKJN-UHFFFAOYSA-N
XLogP6.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
CID 107787860
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
CID 43233998
2,5-dichloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-methylaniline
CID 104726123
5-bromo-N-[(2,4-dichlorophenyl)methyl]-2-methoxyaniline
CID 63454126
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
5-bromo-N-[(2,5-dichlorophenyl)methyl]-2-methoxyaniline
CID 65316388
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline (CID 43324015) is N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline is COc1ccc(Br)cc1CNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline?
The InChIKey is AFBPWCLVIODKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl3NO/c1-20-14-3-2-9(15)4-8(14)7-19-13-6-11(17)10(16)5-12(13)18/h2-6,19H,7H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline?
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline has a molecular weight of 395.51 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline is sourced from PubChem (CID 43324015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).