3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline

C17H20BrNO — CID 43351777

IUPAC3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline
SMILESCC(C)(C)c1cccc(OCc2c(N)cccc2Br)c1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)12-6-4-7-13(10-12)20-11-14-15(18)8-5-9-16(14)19/h4-10H,11,19H2,1-3H3
InChIKeyMFBIYZADLHPSMZ-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.91
Rot. Bonds3

About 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline

3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline (PubChem CID 43351777) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline
PubChem CID43351777
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline
SMILESCC(C)(C)c1cccc(OCc2c(N)cccc2Br)c1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)12-6-4-7-13(10-12)20-11-14-15(18)8-5-9-16(14)19/h4-10H,11,19H2,1-3H3
InChIKeyMFBIYZADLHPSMZ-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'}

Analyze 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline
CID 43349754
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
CID 43168975
3-bromo-2-[(4-propylphenoxy)methyl]aniline
CID 63459217
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
[2-[(3-tert-butylphenoxy)methyl]phenyl]methanamine
CID 43169662
[6-[(3-tert-butylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 79230468
4-[(3-tert-butylphenoxy)methyl]thiadiazol-5-amine
CID 55044701
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
2-[4-[(2-amino-6-bromophenyl)methoxy]phenyl]ethanol
CID 107708545
1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
CID 64995339

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline?
The IUPAC name of 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline (CID 43351777) is 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline is CC(C)(C)c1cccc(OCc2c(N)cccc2Br)c1.
What is the InChIKey of 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline?
The InChIKey is MFBIYZADLHPSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2,3)12-6-4-7-13(10-12)20-11-14-15(18)8-5-9-16(14)19/h4-10H,11,19H2,1-3H3.
What are the key properties of 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline?
3-bromo-2-[(3-tert-butylphenoxy)methyl]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 3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline is sourced from PubChem (CID 43351777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).