1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine

C13H16BrNO — CID 84812289

IUPAC1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine
SMILESC=C(C)COc1cccc(C2(N)CC2)c1Br
InChIInChI=1S/C13H16BrNO/c1-9(2)8-16-11-5-3-4-10(12(11)14)13(15)6-7-13/h3-5H,1,6-8,15H2,2H3
InChIKeyOABQFRFCYPPNOH-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.35
Rot. Bonds4

About 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine

1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine (PubChem CID 84812289) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine
PubChem CID84812289
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine
SMILESC=C(C)COc1cccc(C2(N)CC2)c1Br
InChIInChI=1S/C13H16BrNO/c1-9(2)8-16-11-5-3-4-10(12(11)14)13(15)6-7-13/h3-5H,1,6-8,15H2,2H3
InChIKeyOABQFRFCYPPNOH-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine?
The IUPAC name of 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine (CID 84812289) is 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine?
The canonical SMILES for 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine is C=C(C)COc1cccc(C2(N)CC2)c1Br.
What is the InChIKey of 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine?
The InChIKey is OABQFRFCYPPNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-9(2)8-16-11-5-3-4-10(12(11)14)13(15)6-7-13/h3-5H,1,6-8,15H2,2H3.
What are the key properties of 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine?
1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine has a molecular weight of 282.18 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine is sourced from PubChem (CID 84812289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).