3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

C14H23BrN2O — CID 82976384

IUPAC3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCNC(C)c1ccc(Br)cc1OCCCN(C)C
InChIInChI=1S/C14H23BrN2O/c1-11(16-2)13-7-6-12(15)10-14(13)18-9-5-8-17(3)4/h6-7,10-11,16H,5,8-9H2,1-4H3
InChIKeyTZERSTFPPVFKEO-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.06
Rot. Bonds7

About 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 82976384) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID82976384
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCNC(C)c1ccc(Br)cc1OCCCN(C)C
InChIInChI=1S/C14H23BrN2O/c1-11(16-2)13-7-6-12(15)10-14(13)18-9-5-8-17(3)4/h6-7,10-11,16H,5,8-9H2,1-4H3
InChIKeyTZERSTFPPVFKEO-UHFFFAOYSA-N
XLogP3.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-N-methylethanamine
CID 82975510
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82975362
5-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 102947337
1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
CID 82976374
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 102947408
1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947332
N-[2-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 82955315
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol
CID 62393180
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
CID 102947591

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 82976384) is 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is CNC(C)c1ccc(Br)cc1OCCCN(C)C.
What is the InChIKey of 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is TZERSTFPPVFKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-11(16-2)13-7-6-12(15)10-14(13)18-9-5-8-17(3)4/h6-7,10-11,16H,5,8-9H2,1-4H3.
What are the key properties of 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 315.26 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 82976384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).