1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane

C18H25BrO — CID 77052675

IUPAC1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane
SMILESBrCC1(COCC=Cc2ccccc2)CCCCCC1
InChIInChI=1S/C18H25BrO/c19-15-18(12-6-1-2-7-13-18)16-20-14-8-11-17-9-4-3-5-10-17/h3-5,8-11H,1-2,6-7,12-16H2
InChIKeyWEDLBHGZLZGLDI-UHFFFAOYSA-N
MW337.30 g/mol
LogP5.45
Rot. Bonds6

About 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane

1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane (PubChem CID 77052675) has the molecular formula C18H25BrO and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane
PubChem CID77052675
Molecular FormulaC18H25BrO
Molecular Weight337.30 g/mol
Exact Mass336.11
IUPAC Name1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane
SMILESBrCC1(COCC=Cc2ccccc2)CCCCCC1
InChIInChI=1S/C18H25BrO/c19-15-18(12-6-1-2-7-13-18)16-20-14-8-11-17-9-4-3-5-10-17/h3-5,8-11H,1-2,6-7,12-16H2
InChIKeyWEDLBHGZLZGLDI-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.30
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[(E)-3-phenylprop-2-enoxy]methyl]cyclopentan-1-amine
CID 64573522
3-ethyl-3-[[(E)-3-phenylprop-2-enoxy]methyl]oxetane
CID 20736586
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799
[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
CID 135085265
1-methyl-N-[(E)-3-phenylprop-2-enyl]cyclohexan-1-amine
CID 55060313
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
1-[[1-(bromomethyl)cyclopentyl]methoxymethyl]-2-fluorobenzene
CID 65001094
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene
CID 65001891
1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane
CID 77052674
[(E)-3-(2-cyclopropylideneethoxy)prop-1-enyl]benzene
CID 15686056
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
CID 65002254

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane (CID 77052675) is 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane is BrCC1(COCC=Cc2ccccc2)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane?
The InChIKey is WEDLBHGZLZGLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO/c19-15-18(12-6-1-2-7-13-18)16-20-14-8-11-17-9-4-3-5-10-17/h3-5,8-11H,1-2,6-7,12-16H2.
What are the key properties of 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane?
1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane has a molecular weight of 337.30 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane is sourced from PubChem (CID 77052675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).