[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine

C13H20BrNO3 — CID 103400825

IUPAC[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
SMILESCOCCOCCCOc1cccc(Br)c1CN
InChIInChI=1S/C13H20BrNO3/c1-16-8-9-17-6-3-7-18-13-5-2-4-12(14)11(13)10-15/h2,4-5H,3,6-10,15H2,1H3
InChIKeyYUPMKIXQCAEFRZ-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.34
Rot. Bonds9

About [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine

[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine (PubChem CID 103400825) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
PubChem CID103400825
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
SMILESCOCCOCCCOc1cccc(Br)c1CN
InChIInChI=1S/C13H20BrNO3/c1-16-8-9-17-6-3-7-18-13-5-2-4-12(14)11(13)10-15/h2,4-5H,3,6-10,15H2,1H3
InChIKeyYUPMKIXQCAEFRZ-UHFFFAOYSA-N
XLogP2.34
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-6-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 103176691
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903
[2-bromo-6-(4-methylpentoxy)phenyl]methanamine
CID 114879902
[2-bromo-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 114880008
[2-ethylsulfanyl-6-[2-(2-methoxyethoxy)ethoxy]phenyl]methanamine
CID 104559840
[2-bromo-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methanamine
CID 114879953
[2-chloro-6-(2-methoxyethoxy)phenyl]methanamine
CID 28965931
1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559788
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine?
The IUPAC name of [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine (CID 103400825) is [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine.
What is the SMILES notation for [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine?
The canonical SMILES for [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine is COCCOCCCOc1cccc(Br)c1CN.
What is the InChIKey of [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine?
The InChIKey is YUPMKIXQCAEFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-16-8-9-17-6-3-7-18-13-5-2-4-12(14)11(13)10-15/h2,4-5H,3,6-10,15H2,1H3.
What are the key properties of [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine?
[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine has a molecular weight of 318.21 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine is sourced from PubChem (CID 103400825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).