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

C17H19Br2NO — CID 43773543

IUPAC2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCc1cc(Br)c(NCc2ccccc2OC(C)C)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-11(2)21-16-7-5-4-6-13(16)10-20-17-14(18)8-12(3)9-15(17)19/h4-9,11,20H,10H2,1-3H3
InChIKeyAXUHVWNXKKJFIN-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.92
Rot. Bonds5

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

2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 43773543) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
PubChem CID43773543
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC Name2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCc1cc(Br)c(NCc2ccccc2OC(C)C)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-11(2)21-16-7-5-4-6-13(16)10-20-17-14(18)8-12(3)9-15(17)19/h4-9,11,20H,10H2,1-3H3
InChIKeyAXUHVWNXKKJFIN-UHFFFAOYSA-N
XLogP5.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39369011
3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 104776000
2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline
CID 28991915
2-methoxy-5-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39386889
4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43774893
2,4,6-trimethyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39418717
3-propan-2-yl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43768953
4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
CID 28984202
1-(3-bromophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]methanamine
CID 61058373
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-5-methylaniline
CID 79055531
2,6-dibromo-N-[(2,5-dimethylphenyl)methyl]-4-methylaniline
CID 63422057
3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785388

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline (CID 43773543) is 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline is Cc1cc(Br)c(NCc2ccccc2OC(C)C)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is AXUHVWNXKKJFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-11(2)21-16-7-5-4-6-13(16)10-20-17-14(18)8-12(3)9-15(17)19/h4-9,11,20H,10H2,1-3H3.
What are the key properties of 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 413.15 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 43773543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).