4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline

C14H11Br2Cl2NO — CID 107787860

IUPAC4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
SMILESCOc1ccc(Br)cc1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H11Br2Cl2NO/c1-20-12-5-2-9(15)6-8(12)7-19-11-4-3-10(16)13(17)14(11)18/h2-6,19H,7H2,1H3
InChIKeyZUJKFMYFHMSJAS-UHFFFAOYSA-N
MW439.96 g/mol
LogP6.14
Rot. Bonds4

About 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline

4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline (PubChem CID 107787860) has the molecular formula C14H11Br2Cl2NO and a molecular weight of 439.96 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
PubChem CID107787860
Molecular FormulaC14H11Br2Cl2NO
Molecular Weight439.96 g/mol
Exact Mass436.86
IUPAC Name4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
SMILESCOc1ccc(Br)cc1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H11Br2Cl2NO/c1-20-12-5-2-9(15)6-8(12)7-19-11-4-3-10(16)13(17)14(11)18/h2-6,19H,7H2,1H3
InChIKeyZUJKFMYFHMSJAS-UHFFFAOYSA-N
XLogP6.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 107787753
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
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
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
CID 11551527
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107788034

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline?
The IUPAC name of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline (CID 107787860) is 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline?
The canonical SMILES for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline is COc1ccc(Br)cc1CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline?
The InChIKey is ZUJKFMYFHMSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2Cl2NO/c1-20-12-5-2-9(15)6-8(12)7-19-11-4-3-10(16)13(17)14(11)18/h2-6,19H,7H2,1H3.
What are the key properties of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline?
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline has a molecular weight of 439.96 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline is sourced from PubChem (CID 107787860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).