1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine

C15H24BrNO3 — CID 103409144

IUPAC1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OCCCOCCOC
InChIInChI=1S/C15H24BrNO3/c1-12-9-14(16)10-13(11-17-2)15(12)20-6-4-5-19-8-7-18-3/h9-10,17H,4-8,11H2,1-3H3
InChIKeySRHFVQTWSBABRD-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.91
Rot. Bonds10

About 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine

1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine (PubChem CID 103409144) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
PubChem CID103409144
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Name1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OCCCOCCOC
InChIInChI=1S/C15H24BrNO3/c1-12-9-14(16)10-13(11-17-2)15(12)20-6-4-5-19-8-7-18-3/h9-10,17H,4-8,11H2,1-3H3
InChIKeySRHFVQTWSBABRD-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

1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
CID 115960998
1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471749

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine (CID 103409144) is 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine is CNCc1cc(Br)cc(C)c1OCCCOCCOC.
What is the InChIKey of 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine?
The InChIKey is SRHFVQTWSBABRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-12-9-14(16)10-13(11-17-2)15(12)20-6-4-5-19-8-7-18-3/h9-10,17H,4-8,11H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine?
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine 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 1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 103409144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).