4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline

C17H20Br2N2 — CID 71434731

IUPAC4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline
SMILESNc1ccc(Cc2ccc(N)c(CCBr)c2)cc1CCBr
InChIInChI=1S/C17H20Br2N2/c18-7-5-14-10-12(1-3-16(14)20)9-13-2-4-17(21)15(11-13)6-8-19/h1-4,10-11H,5-9,20-21H2
InChIKeyXSWUHKYZPHQYHX-UHFFFAOYSA-N
MW412.17 g/mol
LogP4.32
Rot. Bonds6

About 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline

4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline (PubChem CID 71434731) has the molecular formula C17H20Br2N2 and a molecular weight of 412.17 g/mol. Its IUPAC name is 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline.

Molecular Properties

Compound Name4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline
PubChem CID71434731
Molecular FormulaC17H20Br2N2
Molecular Weight412.17 g/mol
Exact Mass410.00
IUPAC Name4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline
SMILESNc1ccc(Cc2ccc(N)c(CCBr)c2)cc1CCBr
InChIInChI=1S/C17H20Br2N2/c18-7-5-14-10-12(1-3-16(14)20)9-13-2-4-17(21)15(11-13)6-8-19/h1-4,10-11H,5-9,20-21H2
InChIKeyXSWUHKYZPHQYHX-UHFFFAOYSA-N
XLogP4.32
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.17
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline?
The IUPAC name of 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline (CID 71434731) is 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline.
What is the SMILES notation for 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline?
The canonical SMILES for 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline is Nc1ccc(Cc2ccc(N)c(CCBr)c2)cc1CCBr.
What is the InChIKey of 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline?
The InChIKey is XSWUHKYZPHQYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2/c18-7-5-14-10-12(1-3-16(14)20)9-13-2-4-17(21)15(11-13)6-8-19/h1-4,10-11H,5-9,20-21H2.
What are the key properties of 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline?
4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline has a molecular weight of 412.17 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline is sourced from PubChem (CID 71434731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).