4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline

C13H20BrNO — CID 107573538

IUPAC4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCc1cc(NCCOC(C)C)cc(C)c1Br
InChIInChI=1S/C13H20BrNO/c1-9(2)16-6-5-15-12-7-10(3)13(14)11(4)8-12/h7-9,15H,5-6H2,1-4H3
InChIKeyAENGPCFODKSSDW-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.90
Rot. Bonds5

About 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline

4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline (PubChem CID 107573538) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline
PubChem CID107573538
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCc1cc(NCCOC(C)C)cc(C)c1Br
InChIInChI=1S/C13H20BrNO/c1-9(2)16-6-5-15-12-7-10(3)13(14)11(4)8-12/h7-9,15H,5-6H2,1-4H3
InChIKeyAENGPCFODKSSDW-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.90
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

4-(4-Bromo-3-methylphenyl)morpholine
CID 66806842
N-(4-Brom-3-trifluormethyl-phenyl)-glycin-ethylester
CID 60680015
2-[4-Bromo-3-(trifluoromethyl)anilino]ethanol
CID 64855119
t-butyl N-(4-bromo-3,5-bis(trifluoromethyl)phenyl)aminoacetate
CID 86643354
N-(4-bromo-3,5-dimethyl-phenyl)-N-[2-(2-fluoroethoxy)ethyl]acetamide
CID 86672768
(4-Bromo-3,5-dimethyl-phenyl)-(2-fluoro-ethyl)-amine
CID 86672778
13-(4-Bromo-3,5-dimethylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 129867724
4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-(trifluoromethyl)aniline
CID 43680358
4-bromo-N-(2-methoxycyclohexyl)-3-(trifluoromethyl)aniline
CID 43780325
4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline
CID 54957804
4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54961749
4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961761

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline (CID 107573538) is 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline is Cc1cc(NCCOC(C)C)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline?
The InChIKey is AENGPCFODKSSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-9(2)16-6-5-15-12-7-10(3)13(14)11(4)8-12/h7-9,15H,5-6H2,1-4H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline?
4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline has a molecular weight of 286.21 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline is sourced from PubChem (CID 107573538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).