2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline

C14H12Br2ClNO — CID 103477881

IUPAC2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
SMILESCOc1ccc(Br)cc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C14H12Br2ClNO/c1-19-13-6-5-10(15)7-9(13)8-18-12-4-2-3-11(17)14(12)16/h2-7,18H,8H2,1H3
InChIKeyZGEHPZCCELVXNF-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.49
Rot. Bonds4

About 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline

2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline (PubChem CID 103477881) has the molecular formula C14H12Br2ClNO and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
PubChem CID103477881
Molecular FormulaC14H12Br2ClNO
Molecular Weight405.52 g/mol
Exact Mass402.90
IUPAC Name2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
SMILESCOc1ccc(Br)cc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C14H12Br2ClNO/c1-19-13-6-5-10(15)7-9(13)8-18-12-4-2-3-11(17)14(12)16/h2-7,18H,8H2,1H3
InChIKeyZGEHPZCCELVXNF-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 103478108
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
CID 107787860
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
N-[(5-bromo-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 43217439

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline?
The IUPAC name of 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline (CID 103477881) is 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline.
What is the SMILES notation for 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline?
The canonical SMILES for 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline is COc1ccc(Br)cc1CNc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline?
The InChIKey is ZGEHPZCCELVXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO/c1-19-13-6-5-10(15)7-9(13)8-18-12-4-2-3-11(17)14(12)16/h2-7,18H,8H2,1H3.
What are the key properties of 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline?
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline has a molecular weight of 405.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline is sourced from PubChem (CID 103477881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).