5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline

C15H25BrN2O — CID 79712411

IUPAC5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline
SMILESCCC(CC)N(CCOC)Cc1ccc(Br)cc1N
InChIInChI=1S/C15H25BrN2O/c1-4-14(5-2)18(8-9-19-3)11-12-6-7-13(16)10-15(12)17/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3
InChIKeyCUIARQLGCVOPIK-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.67
Rot. Bonds8

About 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline

5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline (PubChem CID 79712411) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline
PubChem CID79712411
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline
SMILESCCC(CC)N(CCOC)Cc1ccc(Br)cc1N
InChIInChI=1S/C15H25BrN2O/c1-4-14(5-2)18(8-9-19-3)11-12-6-7-13(16)10-15(12)17/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3
InChIKeyCUIARQLGCVOPIK-UHFFFAOYSA-N
XLogP3.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.67
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

4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
CID 65342498
5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
CID 103339483
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 114478718
N-[[2-(aminomethyl)phenyl]methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 55004588
2-(2-aminobutyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 63817422
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 106993658
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 107113299
2-bromo-4-[[2-methoxyethyl(pentan-3-yl)amino]methyl]phenol
CID 82986263
5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81055796
5-fluoro-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 63292694
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-methylpropyl)pentan-3-amine
CID 79483242
N'-hydroxy-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 76912160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline (CID 79712411) is 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline is CCC(CC)N(CCOC)Cc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline?
The InChIKey is CUIARQLGCVOPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-4-14(5-2)18(8-9-19-3)11-12-6-7-13(16)10-15(12)17/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3.
What are the key properties of 5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline?
5-bromo-2-[[2-methoxyethyl(pentan-3-yl)amino]methyl]aniline has a molecular weight of 329.28 g/mol, XLogP of 3.67, 8 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(pentan-3-yl)amino]methyl]aniline is sourced from PubChem (CID 79712411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).