1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine

C14H22BrNO2 — CID 104647188

IUPAC1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OCCCCOC
InChIInChI=1S/C14H22BrNO2/c1-11-8-13(15)9-12(10-16-2)14(11)18-7-5-4-6-17-3/h8-9,16H,4-7,10H2,1-3H3
InChIKeyFXKPMQXORVWPFK-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.28
Rot. Bonds8

About 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine

1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine (PubChem CID 104647188) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
PubChem CID104647188
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OCCCCOC
InChIInChI=1S/C14H22BrNO2/c1-11-8-13(15)9-12(10-16-2)14(11)18-7-5-4-6-17-3/h8-9,16H,4-7,10H2,1-3H3
InChIKeyFXKPMQXORVWPFK-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.28
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-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
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
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121
1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115960973

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine (CID 104647188) is 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine is CNCc1cc(Br)cc(C)c1OCCCCOC.
What is the InChIKey of 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine?
The InChIKey is FXKPMQXORVWPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-11-8-13(15)9-12(10-16-2)14(11)18-7-5-4-6-17-3/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine?
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine has a molecular weight of 316.24 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 104647188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).