1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine

C15H24BrNO2 — CID 114009978

IUPAC1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine
SMILESCCOc1ccccc1OCCNC(CBr)C(C)C
InChIInChI=1S/C15H24BrNO2/c1-4-18-14-7-5-6-8-15(14)19-10-9-17-13(11-16)12(2)3/h5-8,12-13,17H,4,9-11H2,1-3H3
InChIKeyHXHLADXAYLGJQH-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.47
Rot. Bonds9

About 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine

1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine (PubChem CID 114009978) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine
PubChem CID114009978
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine
SMILESCCOc1ccccc1OCCNC(CBr)C(C)C
InChIInChI=1S/C15H24BrNO2/c1-4-18-14-7-5-6-8-15(14)19-10-9-17-13(11-16)12(2)3/h5-8,12-13,17H,4,9-11H2,1-3H3
InChIKeyHXHLADXAYLGJQH-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine
CID 113484943
N-[2-[2-(2-ethoxyphenoxy)ethoxy]ethyl]propan-2-amine
CID 3850725
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylpropan-1-amine
CID 62454697
1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
2-(2-ethoxyphenoxy)-N-(2-methylpropoxy)ethanamine
CID 82715408
2-[2-(2-ethoxyphenoxy)ethyl]-1,1-dimethylhydrazine
CID 83015100
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylpropan-2-amine
CID 55070885
N-[2-(2-ethoxyphenoxy)ethyl]-2,5-dimethylpyrrol-1-amine
CID 79100111
4-chloro-N-[2-(2-ethoxyphenoxy)ethyl]pentan-1-amine
CID 106121638
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylbutan-2-amine
CID 55088165
1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine
CID 107859490
N-[2-(2-ethoxyphenoxy)ethyl]pentan-1-amine
CID 62572725

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine?
The IUPAC name of 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine (CID 114009978) is 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine is CCOc1ccccc1OCCNC(CBr)C(C)C.
What is the InChIKey of 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine?
The InChIKey is HXHLADXAYLGJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-4-18-14-7-5-6-8-15(14)19-10-9-17-13(11-16)12(2)3/h5-8,12-13,17H,4,9-11H2,1-3H3.
What are the key properties of 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine?
1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine has a molecular weight of 330.27 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 114009978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).