5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline

C15H16BrNO — CID 114380730

IUPAC5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
SMILESCc1ccc(OCc2ccc(Br)cc2N)cc1C
InChIInChI=1S/C15H16BrNO/c1-10-3-6-14(7-11(10)2)18-9-12-4-5-13(16)8-15(12)17/h3-8H,9,17H2,1-2H3
InChIKeyJMJHQVWMCOVDSH-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.23
Rot. Bonds3

About 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline

5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline (PubChem CID 114380730) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
PubChem CID114380730
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
SMILESCc1ccc(OCc2ccc(Br)cc2N)cc1C
InChIInChI=1S/C15H16BrNO/c1-10-3-6-14(7-11(10)2)18-9-12-4-5-13(16)8-15(12)17/h3-8H,9,17H2,1-2H3
InChIKeyJMJHQVWMCOVDSH-UHFFFAOYSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-bromo-2-[(3,4-dimethylphenoxy)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

5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 114380825
5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 114380845
2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline
CID 83133849
5-[(5-bromo-2-fluorophenyl)methoxy]-2-methylaniline
CID 114252418
4-bromo-2-fluoro-1-[(3-fluoro-4-methylphenoxy)methyl]benzene
CID 107170184
2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline
CID 107722724
1-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-2-methylbenzene
CID 83134047
3-[(2-amino-4-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103566498
5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
CID 114380808
6-[(2-amino-4-bromophenyl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114380710
1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773000
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methylaniline
CID 114252463

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline?
The IUPAC name of 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline (CID 114380730) is 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline is Cc1ccc(OCc2ccc(Br)cc2N)cc1C.
What is the InChIKey of 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline?
The InChIKey is JMJHQVWMCOVDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-10-3-6-14(7-11(10)2)18-9-12-4-5-13(16)8-15(12)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline?
5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline has a molecular weight of 306.20 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline is sourced from PubChem (CID 114380730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).