N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine

C13H17BrFNO — CID 113258310

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO/c1-10(2)9-17-6-5-16-8-11-7-12(14)3-4-13(11)15/h3-4,7,16H,1,5-6,8-9H2,2H3
InChIKeyBDSISLVHUWDUFK-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.27
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine

N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine (PubChem CID 113258310) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
PubChem CID113258310
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO/c1-10(2)9-17-6-5-16-8-11-7-12(14)3-4-13(11)15/h3-4,7,16H,1,5-6,8-9H2,2H3
InChIKeyBDSISLVHUWDUFK-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114465957
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 102876689
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725705
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol
CID 113357946
N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114467776
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine (CID 113258310) is N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine is C=C(C)COCCNCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The InChIKey is BDSISLVHUWDUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-10(2)9-17-6-5-16-8-11-7-12(14)3-4-13(11)15/h3-4,7,16H,1,5-6,8-9H2,2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine has a molecular weight of 302.19 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine is sourced from PubChem (CID 113258310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).