2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline

C17H20BrNO — CID 115557453

IUPAC2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
SMILESCCC(C)c1ccccc1OCc1ccc(Br)c(N)c1
InChIInChI=1S/C17H20BrNO/c1-3-12(2)14-6-4-5-7-17(14)20-11-13-8-9-15(18)16(19)10-13/h4-10,12H,3,11,19H2,1-2H3
InChIKeyCPDGMXGTOSLREH-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.12
Rot. Bonds5

About 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline

2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline (PubChem CID 115557453) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
PubChem CID115557453
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
SMILESCCC(C)c1ccccc1OCc1ccc(Br)c(N)c1
InChIInChI=1S/C17H20BrNO/c1-3-12(2)14-6-4-5-7-17(14)20-11-13-8-9-15(18)16(19)10-13/h4-10,12H,3,11,19H2,1-2H3
InChIKeyCPDGMXGTOSLREH-UHFFFAOYSA-N
XLogP5.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
CID 43349954
5-[(2-butan-2-ylphenoxy)methyl]-2-methoxyaniline
CID 43111870
2-bromo-5-[(2-ethylphenoxy)methyl]aniline
CID 115557510
[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773238
2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
CID 107656270
4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline
CID 115557545
2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline
CID 115557507
3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
CID 43350156
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline (CID 115557453) is 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline is CCC(C)c1ccccc1OCc1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline?
The InChIKey is CPDGMXGTOSLREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-12(2)14-6-4-5-7-17(14)20-11-13-8-9-15(18)16(19)10-13/h4-10,12H,3,11,19H2,1-2H3.
What are the key properties of 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline?
2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 115557453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).