N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine

C15H24BrNO3 — CID 115961748

IUPACN-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCCOc1c(C)cc(Br)cc1CNCCOC
InChIInChI=1S/C15H24BrNO3/c1-12-9-14(16)10-13(11-17-5-8-19-3)15(12)20-7-4-6-18-2/h9-10,17H,4-8,11H2,1-3H3
InChIKeyXARGHLZULMSFDB-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.91
Rot. Bonds10

About N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine

N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine (PubChem CID 115961748) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
PubChem CID115961748
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC NameN-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCCOc1c(C)cc(Br)cc1CNCCOC
InChIInChI=1S/C15H24BrNO3/c1-12-9-14(16)10-13(11-17-5-8-19-3)15(12)20-7-4-6-18-2/h9-10,17H,4-8,11H2,1-3H3
InChIKeyXARGHLZULMSFDB-UHFFFAOYSA-N
XLogP2.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.91
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-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961780
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961778

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine (CID 115961748) is N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine is COCCCOc1c(C)cc(Br)cc1CNCCOC.
What is the InChIKey of N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is XARGHLZULMSFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-12-9-14(16)10-13(11-17-5-8-19-3)15(12)20-7-4-6-18-2/h9-10,17H,4-8,11H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine?
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 346.27 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 115961748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).