2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline

C17H19Br2NO — CID 107596913

IUPAC2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline
SMILESCCCCOc1ccc(CNc2c(Br)cccc2Br)cc1
InChIInChI=1S/C17H19Br2NO/c1-2-3-11-21-14-9-7-13(8-10-14)12-20-17-15(18)5-4-6-16(17)19/h4-10,20H,2-3,11-12H2,1H3
InChIKeyDAINNWUDKOFIKZ-UHFFFAOYSA-N
MW413.15 g/mol
LogP6.00
Rot. Bonds7

About 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline

2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline (PubChem CID 107596913) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline
PubChem CID107596913
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC Name2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline
SMILESCCCCOc1ccc(CNc2c(Br)cccc2Br)cc1
InChIInChI=1S/C17H19Br2NO/c1-2-3-11-21-14-9-7-13(8-10-14)12-20-17-15(18)5-4-6-16(17)19/h4-10,20H,2-3,11-12H2,1H3
InChIKeyDAINNWUDKOFIKZ-UHFFFAOYSA-N
XLogP6.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]-2,4,6-trimethylaniline
CID 39418727
2,6-dibromo-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107596990
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
3-bromo-N-[(4-propoxyphenyl)methyl]aniline
CID 29054457
2,6-dibromo-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 107599146
N-[(4-butoxyphenyl)methyl]-6-fluoropyridin-2-amine
CID 116519990
2,6-dibromo-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 107597110
N-[(4-butoxyphenyl)methyl]-4-iodoaniline
CID 28975640
N-[(3-butoxyphenyl)methyl]-2,6-dimethylaniline
CID 39384036
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
CID 54801022

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline?
The IUPAC name of 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline (CID 107596913) is 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline?
The canonical SMILES for 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline is CCCCOc1ccc(CNc2c(Br)cccc2Br)cc1.
What is the InChIKey of 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline?
The InChIKey is DAINNWUDKOFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-2-3-11-21-14-9-7-13(8-10-14)12-20-17-15(18)5-4-6-16(17)19/h4-10,20H,2-3,11-12H2,1H3.
What are the key properties of 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline?
2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline has a molecular weight of 413.15 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(4-butoxyphenyl)methyl]aniline is sourced from PubChem (CID 107596913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).