2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline

C16H18BrNO — CID 115557430

IUPAC2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
SMILESCC(C)c1ccc(OCc2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C16H18BrNO/c1-11(2)13-4-6-14(7-5-13)19-10-12-3-8-15(17)16(18)9-12/h3-9,11H,10,18H2,1-2H3
InChIKeySQJLWPVKMMXJCA-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.73
Rot. Bonds4

About 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline

2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline (PubChem CID 115557430) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
PubChem CID115557430
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
SMILESCC(C)c1ccc(OCc2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C16H18BrNO/c1-11(2)13-4-6-14(7-5-13)19-10-12-3-8-15(17)16(18)9-12/h3-9,11H,10,18H2,1-2H3
InChIKeySQJLWPVKMMXJCA-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

2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
CID 115557439
[4-[(3-amino-4-bromophenyl)methoxy]phenyl]methanol
CID 115557532
2-bromo-1-methoxy-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 60673925
3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
CID 43168975
(1S)-1-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 28973753
1-(bromomethyl)-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43141529
1-ethyl-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 59709478
2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline
CID 115557507
2-[4-[(4-propan-2-ylphenoxy)methyl]phenyl]ethanamine
CID 105350512
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
5-[(4-propan-2-ylphenyl)methoxy]-2-(trifluoromethyl)aniline
CID 163465016
(1R)-1-[4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 78933056

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline (CID 115557430) is 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline is CC(C)c1ccc(OCc2ccc(Br)c(N)c2)cc1.
What is the InChIKey of 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline?
The InChIKey is SQJLWPVKMMXJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11(2)13-4-6-14(7-5-13)19-10-12-3-8-15(17)16(18)9-12/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline?
2-bromo-5-[(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 2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 115557430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).