4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline

C16H18BrNO — CID 63506215

IUPAC4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
SMILESCc1cccc(C)c1OCCNc1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO/c1-12-4-3-5-13(2)16(12)19-11-10-18-15-8-6-14(17)7-9-15/h3-9,18H,10-11H2,1-2H3
InChIKeyRZWPLYMDHGZHPD-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.56
Rot. Bonds5

About 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline

4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline (PubChem CID 63506215) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
PubChem CID63506215
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
SMILESCc1cccc(C)c1OCCNc1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO/c1-12-4-3-5-13(2)16(12)19-11-10-18-15-8-6-14(17)7-9-15/h3-9,18H,10-11H2,1-2H3
InChIKeyRZWPLYMDHGZHPD-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dimethylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799152
4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344
3-bromo-N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]aniline
CID 63504584
4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline
CID 63516850
2-(2,6-dimethylphenoxy)ethylhydrazine
CID 82125287
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405
4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline
CID 63984837
4-bromo-N-(2-quinolin-5-yloxyethyl)aniline
CID 103045838
N-[2-(2,3-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 55088214
4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline
CID 63648942
4-bromo-N-(2-propoxyethyl)aniline
CID 62582650
4-bromo-N-[2-(3,5-difluorophenoxy)ethyl]aniline
CID 63515607

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline (CID 63506215) is 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline is Cc1cccc(C)c1OCCNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline?
The InChIKey is RZWPLYMDHGZHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-12-4-3-5-13(2)16(12)19-11-10-18-15-8-6-14(17)7-9-15/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline?
4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline has a molecular weight of 320.23 g/mol, XLogP of 4.56, 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-(2,6-dimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 63506215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).