2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline

C13H9Br2Cl2N — CID 113483253

IUPAC2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline
SMILESClc1cccc(NCc2ccc(Br)c(Br)c2)c1Cl
InChIInChI=1S/C13H9Br2Cl2N/c14-9-5-4-8(6-10(9)15)7-18-12-3-1-2-11(16)13(12)17/h1-6,18H,7H2
InChIKeyQSOCSBPBHDEFIX-UHFFFAOYSA-N
MW409.94 g/mol
LogP6.13
Rot. Bonds3

About 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline

2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline (PubChem CID 113483253) has the molecular formula C13H9Br2Cl2N and a molecular weight of 409.94 g/mol. Its IUPAC name is 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline.

Molecular Properties

Compound Name2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline
PubChem CID113483253
Molecular FormulaC13H9Br2Cl2N
Molecular Weight409.94 g/mol
Exact Mass406.85
IUPAC Name2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline
SMILESClc1cccc(NCc2ccc(Br)c(Br)c2)c1Cl
InChIInChI=1S/C13H9Br2Cl2N/c14-9-5-4-8(6-10(9)15)7-18-12-3-1-2-11(16)13(12)17/h1-6,18H,7H2
InChIKeyQSOCSBPBHDEFIX-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 66159868
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
CID 66474796
2,3-dichloro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378259
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
5-[(3-bromo-4-chlorophenyl)methylamino]naphthalen-1-ol
CID 83232776
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
2-bromo-4-[[3-chloro-2-(dimethylamino)anilino]methyl]phenol
CID 63045727
N-[(3-bromo-4-chlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 83229913

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline?
The IUPAC name of 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline (CID 113483253) is 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline.
What is the SMILES notation for 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline?
The canonical SMILES for 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline is Clc1cccc(NCc2ccc(Br)c(Br)c2)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline?
The InChIKey is QSOCSBPBHDEFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2Cl2N/c14-9-5-4-8(6-10(9)15)7-18-12-3-1-2-11(16)13(12)17/h1-6,18H,7H2.
What are the key properties of 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline?
2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline has a molecular weight of 409.94 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline is sourced from PubChem (CID 113483253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).