4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline

C12H19BrN2O — CID 115297795

IUPAC4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline
SMILESCCOCCN(C)Cc1cc(N)ccc1Br
InChIInChI=1S/C12H19BrN2O/c1-3-16-7-6-15(2)9-10-8-11(14)4-5-12(10)13/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyGNDJXYPZCJMGIT-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.50
Rot. Bonds6

About 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline

4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline (PubChem CID 115297795) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline
PubChem CID115297795
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline
SMILESCCOCCN(C)Cc1cc(N)ccc1Br
InChIInChI=1S/C12H19BrN2O/c1-3-16-7-6-15(2)9-10-8-11(14)4-5-12(10)13/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyGNDJXYPZCJMGIT-UHFFFAOYSA-N
XLogP2.50
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-2-ethoxy-N-methylethanamine
CID 78914332
2-[[2-ethoxyethyl(methyl)amino]methyl]aniline
CID 43458606
4-[[2-ethoxyethyl(methyl)amino]methyl]-2-methylaniline
CID 81055776
4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 115297546
3-[[2-ethoxyethyl(methyl)amino]methyl]pyridin-2-amine
CID 81074924
3-amino-4-[[2-ethoxyethyl(methyl)amino]methyl]benzamide
CID 81052658
4-bromo-3-[2-(dimethylamino)ethyl]aniline
CID 70451093
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-2-ethoxy-N-methylethanamine
CID 81059786
N-[(2-bromophenyl)methyl]-2-ethoxy-N-(2-ethoxyethyl)ethanamine
CID 82959881
N-[(5-amino-2-chlorophenyl)methyl]-3-ethoxy-N-methylpropanamide
CID 62588977
3-[[bis(2-ethoxyethyl)amino]methyl]aniline
CID 82965943
2-[[2-ethoxyethyl(methyl)amino]methyl]-4-methoxyphenol
CID 82983680

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline?
The IUPAC name of 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline (CID 115297795) is 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline?
The canonical SMILES for 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline is CCOCCN(C)Cc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline?
The InChIKey is GNDJXYPZCJMGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-3-16-7-6-15(2)9-10-8-11(14)4-5-12(10)13/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline?
4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline has a molecular weight of 287.20 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[2-ethoxyethyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 115297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).