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

C14H22BrNO2 — CID 114230687

IUPAC3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine
SMILESCCOc1ccccc1OCCN(C)CCCBr
InChIInChI=1S/C14H22BrNO2/c1-3-17-13-7-4-5-8-14(13)18-12-11-16(2)10-6-9-15/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyCIJRJZPZURTFTD-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.18
Rot. Bonds9

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

3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine (PubChem CID 114230687) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine
PubChem CID114230687
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine
SMILESCCOc1ccccc1OCCN(C)CCCBr
InChIInChI=1S/C14H22BrNO2/c1-3-17-13-7-4-5-8-14(13)18-12-11-16(2)10-6-9-15/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyCIJRJZPZURTFTD-UHFFFAOYSA-N
XLogP3.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-ethoxyphenoxy)ethoxy]ethyl]-N-methylbutan-1-amine;oxalic acid
CID 2923881
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
N-[2-(2-fluorophenoxy)ethyl]-N-methylbutan-1-amine
CID 78791127
N'-[2-(2-ethoxyphenoxy)ethyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928708
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(2-methoxyphenoxy)-N-methylethanamine
CID 14895640
3-[2-[2-(2-ethoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 20545015
2-[2-[3-hydroxypropyl(methyl)amino]ethoxy]benzonitrile
CID 113233526
N'-[2-[2-(aminomethyl)phenoxy]ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63695677
N-[2-[2-(ethylaminomethyl)phenoxy]ethyl]-N-methylbutan-1-amine
CID 62425318
2-[2-(2-ethoxyphenoxy)ethyl]-1,1-dimethylhydrazine
CID 83015100
2-[3-[methyl(pentyl)amino]propoxy]aniline
CID 43294418

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine (CID 114230687) is 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine is CCOc1ccccc1OCCN(C)CCCBr.
What is the InChIKey of 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The InChIKey is CIJRJZPZURTFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-3-17-13-7-4-5-8-14(13)18-12-11-16(2)10-6-9-15/h4-5,7-8H,3,6,9-12H2,1-2H3.
What are the key properties of 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine?
3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 114230687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).