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

C14H18BrNO — CID 117477336

IUPAC1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine
SMILESC=C(C)COc1cccc(CC2(N)CC2)c1Br
InChIInChI=1S/C14H18BrNO/c1-10(2)9-17-12-5-3-4-11(13(12)15)8-14(16)6-7-14/h3-5H,1,6-9,16H2,2H3
InChIKeyLELCKEZRWBBBJV-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.44
Rot. Bonds5

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

1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine (PubChem CID 117477336) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine
PubChem CID117477336
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine
SMILESC=C(C)COc1cccc(CC2(N)CC2)c1Br
InChIInChI=1S/C14H18BrNO/c1-10(2)9-17-12-5-3-4-11(13(12)15)8-14(16)6-7-14/h3-5H,1,6-9,16H2,2H3
InChIKeyLELCKEZRWBBBJV-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine?
The IUPAC name of 1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine (CID 117477336) is 1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine is C=C(C)COc1cccc(CC2(N)CC2)c1Br.
What is the InChIKey of 1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine?
The InChIKey is LELCKEZRWBBBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10(2)9-17-12-5-3-4-11(13(12)15)8-14(16)6-7-14/h3-5H,1,6-9,16H2,2H3.
What are the key properties of 1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine?
1-[[2-bromo-3-(2-methylprop-2-enoxy)phenyl]methyl]cyclopropan-1-amine has a molecular weight of 296.21 g/mol, XLogP of 3.44, 5 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]methyl]cyclopropan-1-amine is sourced from PubChem (CID 117477336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).