4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline

C17H20BrNO — CID 63516850

IUPAC4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline
SMILESCc1cc(C)c(C)c(OCCNc2ccc(Br)cc2)c1
InChIInChI=1S/C17H20BrNO/c1-12-10-13(2)14(3)17(11-12)20-9-8-19-16-6-4-15(18)5-7-16/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeySRWQQOJIBISTMX-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.87
Rot. Bonds5

About 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline

4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline (PubChem CID 63516850) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline
PubChem CID63516850
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline
SMILESCc1cc(C)c(C)c(OCCNc2ccc(Br)cc2)c1
InChIInChI=1S/C17H20BrNO/c1-12-10-13(2)14(3)17(11-12)20-9-8-19-16-6-4-15(18)5-7-16/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeySRWQQOJIBISTMX-UHFFFAOYSA-N
XLogP4.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]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

4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344
4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
CID 63506215
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
N-propyl-3-(2,3,5-trimethylphenoxy)propan-1-amine
CID 29016141
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
2-ethoxy-N-[2-(2,3,5-trimethylphenoxy)ethyl]ethanamine
CID 62598558
N-[2-(2,3-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 55088214
4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline
CID 63648942
4-bromo-N-[2-(3,5-difluorophenoxy)ethyl]aniline
CID 63515607
N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
CID 63497364
N-[2-(2,3,5-trimethylphenoxy)ethyl]cyclohexanamine
CID 63517014

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline (CID 63516850) is 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline is Cc1cc(C)c(C)c(OCCNc2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline?
The InChIKey is SRWQQOJIBISTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12-10-13(2)14(3)17(11-12)20-9-8-19-16-6-4-15(18)5-7-16/h4-7,10-11,19H,8-9H2,1-3H3.
What are the key properties of 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline?
4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 63516850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).