3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine

C13H20BrNO — CID 92922065

IUPAC3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
SMILESCCNCCCOc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-4-15-6-5-7-16-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3
InChIKeyRFUMYRRIDFQDLF-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.44
Rot. Bonds6

About 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine

3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine (PubChem CID 92922065) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
PubChem CID92922065
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
SMILESCCNCCCOc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-4-15-6-5-7-16-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3
InChIKeyRFUMYRRIDFQDLF-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.44
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-(4-bromo-3,5-dimethylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 107726662
3-(3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 28878857
4-(4-bromo-3,5-dimethylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 107726759
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107726323
3-(3-bromo-5-fluorophenoxy)-N-ethylpropan-1-amine
CID 81331914
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
3-(3-ethoxyphenoxy)-N-ethylpropan-1-amine
CID 62337478
3-(4-bromo-3,5-dimethylphenoxy)propanamide
CID 107723524
2-bromo-1,3-dimethyl-5-(3,3,3-trifluoropropoxy)benzene
CID 107723472

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine (CID 92922065) is 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine is CCNCCCOc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine?
The InChIKey is RFUMYRRIDFQDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-15-6-5-7-16-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine?
3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine is sourced from PubChem (CID 92922065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).