4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline

C17H20BrNO — CID 103009139

IUPAC4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline
SMILESCC(C)(C)c1ccc(COc2cc(N)ccc2Br)cc1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-10-14(19)8-9-15(16)18/h4-10H,11,19H2,1-3H3
InChIKeyRKHHWVPGTBSOBK-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.91
Rot. Bonds3

About 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline

4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline (PubChem CID 103009139) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline.

Molecular Properties

Compound Name4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline
PubChem CID103009139
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline
SMILESCC(C)(C)c1ccc(COc2cc(N)ccc2Br)cc1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-10-14(19)8-9-15(16)18/h4-10H,11,19H2,1-3H3
InChIKeyRKHHWVPGTBSOBK-UHFFFAOYSA-N
XLogP4.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.91
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

4-bromo-3-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 103009232
4-bromo-3-(2,3-dihydro-1H-inden-5-ylmethoxy)aniline
CID 103008604
4-bromo-3-ethoxyaniline
CID 7015503
2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
CID 115557439
4-bromo-3-[(3-fluorophenyl)methoxy]aniline
CID 103008828
4-bromo-3-(pyridin-3-ylmethoxy)aniline
CID 103009337
[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methanamine
CID 28981703
2-[(4-tert-butylphenyl)methoxy]-5-chloroaniline
CID 28521783
1,4-dibromo-2-[(4-bromophenyl)methoxy]benzene
CID 59330950
4-bromo-3-(2,2,2-trifluoroethoxy)aniline
CID 99770357
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline
CID 22688159

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline?
The IUPAC name of 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline (CID 103009139) is 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline.
What is the SMILES notation for 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline?
The canonical SMILES for 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline is CC(C)(C)c1ccc(COc2cc(N)ccc2Br)cc1.
What is the InChIKey of 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline?
The InChIKey is RKHHWVPGTBSOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-10-14(19)8-9-15(16)18/h4-10H,11,19H2,1-3H3.
What are the key properties of 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline?
4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline has a molecular weight of 334.26 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline is sourced from PubChem (CID 103009139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).