5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline

C16H18BrNO — CID 65430532

IUPAC5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
SMILESCC(C)c1ccc(COc2ccc(Br)cc2N)cc1
InChIInChI=1S/C16H18BrNO/c1-11(2)13-5-3-12(4-6-13)10-19-16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3
InChIKeyWSKJQPMHLPKHQP-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.73
Rot. Bonds4

About 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline

5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline (PubChem CID 65430532) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
PubChem CID65430532
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
SMILESCC(C)c1ccc(COc2ccc(Br)cc2N)cc1
InChIInChI=1S/C16H18BrNO/c1-11(2)13-5-3-12(4-6-13)10-19-16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3
InChIKeyWSKJQPMHLPKHQP-UHFFFAOYSA-N
XLogP4.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.73
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

1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 102946440
4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 114672595
5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline
CID 82918529
2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
CID 105351011
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
[4-[(2-methyl-4-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 169301996
[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]methanamine
CID 28973773
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
4-(bromomethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43324734
2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63535406

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline?
The IUPAC name of 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline (CID 65430532) is 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline.
What is the SMILES notation for 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline?
The canonical SMILES for 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline is CC(C)c1ccc(COc2ccc(Br)cc2N)cc1.
What is the InChIKey of 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline?
The InChIKey is WSKJQPMHLPKHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11(2)13-5-3-12(4-6-13)10-19-16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline?
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline has a molecular weight of 320.23 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline is sourced from PubChem (CID 65430532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).