5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline

C13H19BrN2O — CID 103339483

IUPAC5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
SMILESC=CCN(CCOC)Cc1ccc(Br)cc1N
InChIInChI=1S/C13H19BrN2O/c1-3-6-16(7-8-17-2)10-11-4-5-12(14)9-13(11)15/h3-5,9H,1,6-8,10,15H2,2H3
InChIKeyDJWDIPWTAZJVJC-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.67
Rot. Bonds7

About 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline

5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline (PubChem CID 103339483) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
PubChem CID103339483
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
SMILESC=CCN(CCOC)Cc1ccc(Br)cc1N
InChIInChI=1S/C13H19BrN2O/c1-3-6-16(7-8-17-2)10-11-4-5-12(14)9-13(11)15/h3-5,9H,1,6-8,10,15H2,2H3
InChIKeyDJWDIPWTAZJVJC-UHFFFAOYSA-N
XLogP2.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
CID 103339303
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340392
5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline
CID 79712411
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340393
4-bromo-2-[[ethyl(2-methoxyethyl)amino]methyl]phenol
CID 79038153
5-fluoro-2-[[2-methoxyethyl(2-methylpropyl)amino]methyl]aniline
CID 64770363
N-[[2-(ethylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340228
5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81055796
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340007
2-[(2-amino-4-bromophenyl)methyl-methylamino]ethanol
CID 114380401
5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
CID 79712980

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline (CID 103339483) is 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline is C=CCN(CCOC)Cc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline?
The InChIKey is DJWDIPWTAZJVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-3-6-16(7-8-17-2)10-11-4-5-12(14)9-13(11)15/h3-5,9H,1,6-8,10,15H2,2H3.
What are the key properties of 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline?
5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline has a molecular weight of 299.21 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline is sourced from PubChem (CID 103339483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).