1-bromo-3-(2-propoxyphenyl)cycloheptane

C16H23BrO — CID 104662860

IUPAC1-bromo-3-(2-propoxyphenyl)cycloheptane
SMILESCCCOc1ccccc1C1CCCCC(Br)C1
InChIInChI=1S/C16H23BrO/c1-2-11-18-16-10-6-5-9-15(16)13-7-3-4-8-14(17)12-13/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3
InChIKeyZOIOMMVAASGOLY-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.29
Rot. Bonds4

About 1-bromo-3-(2-propoxyphenyl)cycloheptane

1-bromo-3-(2-propoxyphenyl)cycloheptane (PubChem CID 104662860) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-bromo-3-(2-propoxyphenyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-3-(2-propoxyphenyl)cycloheptane
PubChem CID104662860
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-bromo-3-(2-propoxyphenyl)cycloheptane
SMILESCCCOc1ccccc1C1CCCCC(Br)C1
InChIInChI=1S/C16H23BrO/c1-2-11-18-16-10-6-5-9-15(16)13-7-3-4-8-14(17)12-13/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3
InChIKeyZOIOMMVAASGOLY-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-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane
CID 113438552
N-methyl-3-(2-propoxyphenyl)cyclohexan-1-amine
CID 113438529
1-bromo-3-(4-propoxyphenyl)cycloheptane
CID 64507843
3-(2-ethoxyphenyl)cycloheptan-1-amine
CID 64505330
1-(4-bromobutoxy)-2-cyclohexylbenzene
CID 12660402
1-chloro-2-(2-propoxyphenyl)cycloheptane
CID 104662441
2-(2-cyclohexylphenoxy)ethanamine
CID 115031579
2-methyl-5-(2-propoxyphenyl)piperidine
CID 104662635
1-cyclobutyl-2-(3,3-dimethylbutoxy)benzene
CID 70807939
N-[3-(2-propoxyphenoxy)propyl]cyclohexanamine
CID 62573100
4-ethyl-2-(2-propoxyphenyl)piperidine
CID 104662519
2-(2-propoxyphenyl)-N-propylcyclopentan-1-amine
CID 104662479

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-propoxyphenyl)cycloheptane?
The IUPAC name of 1-bromo-3-(2-propoxyphenyl)cycloheptane (CID 104662860) is 1-bromo-3-(2-propoxyphenyl)cycloheptane.
What is the SMILES notation for 1-bromo-3-(2-propoxyphenyl)cycloheptane?
The canonical SMILES for 1-bromo-3-(2-propoxyphenyl)cycloheptane is CCCOc1ccccc1C1CCCCC(Br)C1.
What is the InChIKey of 1-bromo-3-(2-propoxyphenyl)cycloheptane?
The InChIKey is ZOIOMMVAASGOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-2-11-18-16-10-6-5-9-15(16)13-7-3-4-8-14(17)12-13/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3.
What are the key properties of 1-bromo-3-(2-propoxyphenyl)cycloheptane?
1-bromo-3-(2-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-(2-propoxyphenyl)cycloheptane is sourced from PubChem (CID 104662860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).