3-bromo-2-[(4-propylphenoxy)methyl]aniline

C16H18BrNO — CID 63459217

IUPAC3-bromo-2-[(4-propylphenoxy)methyl]aniline
SMILESCCCc1ccc(OCc2c(N)cccc2Br)cc1
InChIInChI=1S/C16H18BrNO/c1-2-4-12-7-9-13(10-8-12)19-11-14-15(17)5-3-6-16(14)18/h3,5-10H,2,4,11,18H2,1H3
InChIKeyXTILGTDFNFSWMO-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.56
Rot. Bonds5

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

3-bromo-2-[(4-propylphenoxy)methyl]aniline (PubChem CID 63459217) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-2-[(4-propylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-propylphenoxy)methyl]aniline
PubChem CID63459217
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name3-bromo-2-[(4-propylphenoxy)methyl]aniline
SMILESCCCc1ccc(OCc2c(N)cccc2Br)cc1
InChIInChI=1S/C16H18BrNO/c1-2-4-12-7-9-13(10-8-12)19-11-14-15(17)5-3-6-16(14)18/h3,5-10H,2,4,11,18H2,1H3
InChIKeyXTILGTDFNFSWMO-UHFFFAOYSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.56
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

2-[4-[(2-amino-6-bromophenyl)methoxy]phenyl]ethanol
CID 107708545
3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
CID 43168975
3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline
CID 43349754
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline
CID 43351777
3-bromo-2-(hexoxymethyl)aniline
CID 43349811
[6-[(4-propylphenoxy)methyl]-2-pyridinyl]methanamine
CID 106908300
4-fluoro-2-[(4-propylphenoxy)methyl]aniline
CID 62548026
3-methyl-2-(4-propylphenoxy)aniline
CID 115550956
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-propylphenoxy)methyl]aniline?
The IUPAC name of 3-bromo-2-[(4-propylphenoxy)methyl]aniline (CID 63459217) is 3-bromo-2-[(4-propylphenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4-propylphenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(4-propylphenoxy)methyl]aniline is CCCc1ccc(OCc2c(N)cccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[(4-propylphenoxy)methyl]aniline?
The InChIKey is XTILGTDFNFSWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-2-4-12-7-9-13(10-8-12)19-11-14-15(17)5-3-6-16(14)18/h3,5-10H,2,4,11,18H2,1H3.
What are the key properties of 3-bromo-2-[(4-propylphenoxy)methyl]aniline?
3-bromo-2-[(4-propylphenoxy)methyl]aniline has a molecular weight of 320.23 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-propylphenoxy)methyl]aniline is sourced from PubChem (CID 63459217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).