N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine

C15H24BrNO2 — CID 112588014

IUPACN-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCCOC(C)(C)C
InChIInChI=1S/C15H24BrNO2/c1-5-17-11-12-10-13(16)6-7-14(12)18-8-9-19-15(2,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3
InChIKeyIODLLNPEVHBQJV-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.75
Rot. Bonds7

About N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine

N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine (PubChem CID 112588014) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
PubChem CID112588014
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC NameN-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCCOC(C)(C)C
InChIInChI=1S/C15H24BrNO2/c1-5-17-11-12-10-13(16)6-7-14(12)18-8-9-19-15(2,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3
InChIKeyIODLLNPEVHBQJV-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-bromo-2-(ethylaminomethyl)phenoxy]ethoxy]ethanol
CID 61069948
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588180
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 115961275
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[[5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115942152
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine (CID 112588014) is N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)ccc1OCCOC(C)(C)C.
What is the InChIKey of N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The InChIKey is IODLLNPEVHBQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-5-17-11-12-10-13(16)6-7-14(12)18-8-9-19-15(2,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3.
What are the key properties of N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine has a molecular weight of 330.27 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 112588014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).