N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine

C13H20BrNO3 — CID 63062511

IUPACN-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C13H20BrNO3/c1-16-6-5-15-10-11-3-4-13(12(14)9-11)18-8-7-17-2/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyDCJDCVKBQCUBTO-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.21
Rot. Bonds9

About N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63062511) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID63062511
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC NameN-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C13H20BrNO3/c1-16-6-5-15-10-11-3-4-13(12(14)9-11)18-8-7-17-2/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyDCJDCVKBQCUBTO-UHFFFAOYSA-N
XLogP2.21
TPSA39.72 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 ≤ 52.21
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

N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
CID 115942254
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63062514
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
5-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpentan-1-amine
CID 104663012
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65365160

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine (CID 63062511) is N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(OCCOC)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is DCJDCVKBQCUBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-16-6-5-15-10-11-3-4-13(12(14)9-11)18-8-7-17-2/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 318.21 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63062511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).