5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline

C13H21BrN2O — CID 81055796

IUPAC5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
SMILESCC(C)OCCN(C)Cc1ccc(Br)cc1N
InChIInChI=1S/C13H21BrN2O/c1-10(2)17-7-6-16(3)9-11-4-5-12(14)8-13(11)15/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyQJRDLPAGVMAAJK-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.89
Rot. Bonds6

About 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline

5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline (PubChem CID 81055796) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
PubChem CID81055796
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
SMILESCC(C)OCCN(C)Cc1ccc(Br)cc1N
InChIInChI=1S/C13H21BrN2O/c1-10(2)17-7-6-16(3)9-11-4-5-12(14)8-13(11)15/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyQJRDLPAGVMAAJK-UHFFFAOYSA-N
XLogP2.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-bromophenyl)methyl-methylamino]ethanol
CID 114380401
5-bromo-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 79712299
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059061
3-fluoro-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059577
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline
CID 81074477
3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059371
3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914748
5-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]aniline
CID 79712715
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-2-propan-2-yloxyethanamine
CID 81059488
2-amino-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 81059455
2-bromo-6-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 82982903
5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline
CID 79712411

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline (CID 81055796) is 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline is CC(C)OCCN(C)Cc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline?
The InChIKey is QJRDLPAGVMAAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(2)17-7-6-16(3)9-11-4-5-12(14)8-13(11)15/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline?
5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline has a molecular weight of 301.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline is sourced from PubChem (CID 81055796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).