2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine

C13H20BrNO2 — CID 80666794

IUPAC2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(OCCN(C)CC(C)Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-11(14)10-15(2)8-9-17-13-6-4-12(16-3)5-7-13/h4-7,11H,8-10H2,1-3H3
InChIKeyXWTCQIWVZVEIFL-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.79
Rot. Bonds7

About 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine

2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine (PubChem CID 80666794) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine
PubChem CID80666794
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(OCCN(C)CC(C)Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-11(14)10-15(2)8-9-17-13-6-4-12(16-3)5-7-13/h4-7,11H,8-10H2,1-3H3
InChIKeyXWTCQIWVZVEIFL-UHFFFAOYSA-N
XLogP2.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.79
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

2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 80690277
1-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-methylpropan-2-ol
CID 78927381
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol
CID 58131449
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-N-methylaniline
CID 110455054
2-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715461
1-chloro-N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethylpropan-2-amine
CID 113476446
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
1-[2-(4-aminophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 54994996
N'-(2,2-difluoroethyl)-N'-[2-(4-methoxyphenoxy)ethyl]ethane-1,2-diamine
CID 107494368

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine (CID 80666794) is 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine is COc1ccc(OCCN(C)CC(C)Br)cc1.
What is the InChIKey of 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine?
The InChIKey is XWTCQIWVZVEIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-11(14)10-15(2)8-9-17-13-6-4-12(16-3)5-7-13/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine?
2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 80666794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).