N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine

C15H23BrN2O — CID 103340393

IUPACN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESC=CCN(CCOC)Cc1ccc(CNC)cc1Br
InChIInChI=1S/C15H23BrN2O/c1-4-7-18(8-9-19-3)12-14-6-5-13(11-17-2)10-15(14)16/h4-6,10,17H,1,7-9,11-12H2,2-3H3
InChIKeyZIYIJOCEYAJMJB-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.80
Rot. Bonds9

About N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine (PubChem CID 103340393) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
PubChem CID103340393
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC NameN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESC=CCN(CCOC)Cc1ccc(CNC)cc1Br
InChIInChI=1S/C15H23BrN2O/c1-4-7-18(8-9-19-3)12-14-6-5-13(11-17-2)10-15(14)16/h4-6,10,17H,1,7-9,11-12H2,2-3H3
InChIKeyZIYIJOCEYAJMJB-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-prop-2-enylpropan-1-amine
CID 102771722
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340392
N-(2-methoxyethyl)-N-[2-[3-(methylaminomethyl)phenoxy]ethyl]prop-2-en-1-amine
CID 103340400
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 107454826
5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
CID 103339483
N-(2-methoxyethyl)-N-[[6-(methylaminomethyl)-2-pyridinyl]methyl]prop-2-en-1-amine
CID 106907286
2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol
CID 102771931
N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997500
N-[[2-(ethylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340228
5-methoxy-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
CID 103339303
N-ethyl-2-methoxy-N-[[4-(methylaminomethyl)phenyl]methyl]ethanamine
CID 62434714
N-(2-methoxyethyl)-5-(methylaminomethyl)-N-prop-2-enylpyridin-2-amine
CID 103340163

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine?
The IUPAC name of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine (CID 103340393) is N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine.
What is the SMILES notation for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine?
The canonical SMILES for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine is C=CCN(CCOC)Cc1ccc(CNC)cc1Br.
What is the InChIKey of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine?
The InChIKey is ZIYIJOCEYAJMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-4-7-18(8-9-19-3)12-14-6-5-13(11-17-2)10-15(14)16/h4-6,10,17H,1,7-9,11-12H2,2-3H3.
What are the key properties of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine?
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine has a molecular weight of 327.27 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine is sourced from PubChem (CID 103340393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).