3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline

C16H18BrNO — CID 43168975

IUPAC3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
SMILESCC(C)c1ccc(OCc2c(N)cccc2Br)cc1
InChIInChI=1S/C16H18BrNO/c1-11(2)12-6-8-13(9-7-12)19-10-14-15(17)4-3-5-16(14)18/h3-9,11H,10,18H2,1-2H3
InChIKeyXVKLCERRFIJXRL-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.73
Rot. Bonds4

About 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline

3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline (PubChem CID 43168975) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
PubChem CID43168975
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
SMILESCC(C)c1ccc(OCc2c(N)cccc2Br)cc1
InChIInChI=1S/C16H18BrNO/c1-11(2)12-6-8-13(9-7-12)19-10-14-15(17)4-3-5-16(14)18/h3-9,11H,10,18H2,1-2H3
InChIKeyXVKLCERRFIJXRL-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

3-bromo-2-[(4-propylphenoxy)methyl]aniline
CID 63459217
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline
CID 43349754
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
2-[4-[(2-amino-6-bromophenyl)methoxy]phenyl]ethanol
CID 107708545
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline
CID 43351777
[6-[(4-propan-2-ylphenoxy)methyl]-2-pyridinyl]methanamine
CID 106907946
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
2-bromo-1-methoxy-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 60673925
2-[(4-propan-2-ylphenoxy)methyl]pyrimidin-5-amine
CID 82168504
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline?
The IUPAC name of 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline (CID 43168975) is 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline is CC(C)c1ccc(OCc2c(N)cccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline?
The InChIKey is XVKLCERRFIJXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11(2)12-6-8-13(9-7-12)19-10-14-15(17)4-3-5-16(14)18/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline?
3-bromo-2-[(4-propan-2-ylphenoxy)methyl]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 3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 43168975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).