1-bromo-3-(4-propoxyphenyl)cycloheptane

C16H23BrO — CID 64507843

IUPAC1-bromo-3-(4-propoxyphenyl)cycloheptane
SMILESCCCOc1ccc(C2CCCCC(Br)C2)cc1
InChIInChI=1S/C16H23BrO/c1-2-11-18-16-9-7-13(8-10-16)14-5-3-4-6-15(17)12-14/h7-10,14-15H,2-6,11-12H2,1H3
InChIKeyYOSBEIZWPRTRPB-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.29
Rot. Bonds4

About 1-bromo-3-(4-propoxyphenyl)cycloheptane

1-bromo-3-(4-propoxyphenyl)cycloheptane (PubChem CID 64507843) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-bromo-3-(4-propoxyphenyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-3-(4-propoxyphenyl)cycloheptane
PubChem CID64507843
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-bromo-3-(4-propoxyphenyl)cycloheptane
SMILESCCCOc1ccc(C2CCCCC(Br)C2)cc1
InChIInChI=1S/C16H23BrO/c1-2-11-18-16-9-7-13(8-10-16)14-5-3-4-6-15(17)12-14/h7-10,14-15H,2-6,11-12H2,1H3
InChIKeyYOSBEIZWPRTRPB-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromocyclohexyl)-4-propylbenzene
CID 64506484
1-cyclohexyl-4-heptoxybenzene
CID 56628106
(4-cyclopropylphenyl)-(4-propoxyphenyl)methanol
CID 79970800
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
2-(4-cyclohexylphenoxy)ethanamine
CID 542015
2-(4-cyclohexylphenoxy)ethylazanium
CID 7273660
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837637
(2S,4aR,6R,8aS)-2-pentyl-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 56639145
N-methyl-2-(4-propoxyphenyl)cyclohexan-1-amine
CID 55120346
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-propoxybenzene
CID 19780975
2,2-diethyl-3-(4-propoxyphenyl)cyclobutan-1-one
CID 81414984

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-propoxyphenyl)cycloheptane?
The IUPAC name of 1-bromo-3-(4-propoxyphenyl)cycloheptane (CID 64507843) is 1-bromo-3-(4-propoxyphenyl)cycloheptane.
What is the SMILES notation for 1-bromo-3-(4-propoxyphenyl)cycloheptane?
The canonical SMILES for 1-bromo-3-(4-propoxyphenyl)cycloheptane is CCCOc1ccc(C2CCCCC(Br)C2)cc1.
What is the InChIKey of 1-bromo-3-(4-propoxyphenyl)cycloheptane?
The InChIKey is YOSBEIZWPRTRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-2-11-18-16-9-7-13(8-10-16)14-5-3-4-6-15(17)12-14/h7-10,14-15H,2-6,11-12H2,1H3.
What are the key properties of 1-bromo-3-(4-propoxyphenyl)cycloheptane?
1-bromo-3-(4-propoxyphenyl)cycloheptane has a molecular weight of 311.26 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-propoxyphenyl)cycloheptane is sourced from PubChem (CID 64507843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).