[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine

C13H18BrNO2 — CID 60888518

IUPAC[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
SMILESC=C(C)COc1c(Br)cc(CN)cc1OCC
InChIInChI=1S/C13H18BrNO2/c1-4-16-12-6-10(7-15)5-11(14)13(12)17-8-9(2)3/h5-6H,2,4,7-8,15H2,1,3H3
InChIKeyAHWURQOPALEWIG-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.26
Rot. Bonds6

About [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine

[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine (PubChem CID 60888518) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
PubChem CID60888518
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
SMILESC=C(C)COc1c(Br)cc(CN)cc1OCC
InChIInChI=1S/C13H18BrNO2/c1-4-16-12-6-10(7-15)5-11(14)13(12)17-8-9(2)3/h5-6H,2,4,7-8,15H2,1,3H3
InChIKeyAHWURQOPALEWIG-UHFFFAOYSA-N
XLogP3.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
CID 66045664
2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 54931058
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-N-cyclopropyl-N-methylacetamide
CID 61488931
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol
CID 114472815
[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
CID 113382696
(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
CID 107006117
1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
CID 54929434
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine (CID 60888518) is [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine is C=C(C)COc1c(Br)cc(CN)cc1OCC.
What is the InChIKey of [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine?
The InChIKey is AHWURQOPALEWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-16-12-6-10(7-15)5-11(14)13(12)17-8-9(2)3/h5-6H,2,4,7-8,15H2,1,3H3.
What are the key properties of [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine?
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine has a molecular weight of 300.20 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine is sourced from PubChem (CID 60888518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).