2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane

C15H21BrO2 — CID 20547848

IUPAC2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane
SMILESCC(C)c1ccc(C2(CCCBr)OCCO2)cc1
InChIInChI=1S/C15H21BrO2/c1-12(2)13-4-6-14(7-5-13)15(8-3-9-16)17-10-11-18-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBJPUTFAYZFISEL-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.18
Rot. Bonds5

About 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane

2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane (PubChem CID 20547848) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane
PubChem CID20547848
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane
SMILESCC(C)c1ccc(C2(CCCBr)OCCO2)cc1
InChIInChI=1S/C15H21BrO2/c1-12(2)13-4-6-14(7-5-13)15(8-3-9-16)17-10-11-18-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBJPUTFAYZFISEL-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane
CID 20547861
1-[3-[2-(4-propan-2-ylphenyl)-1,3-dioxolan-2-yl]propyl]imidazole
CID 70548406
5-(2-phenyl-1,3-dioxolan-2-yl)pentan-2-ol
CID 68649617
3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine
CID 94275989
2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane
CID 22320900
N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline
CID 144690568
1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butyl]-3-propan-2-ylurea
CID 142725946
2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane
CID 167219163
4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
CID 82026798
2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylamino]ethanethiol
CID 91799060
ethane;(2S)-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanoic acid
CID 90916692
1-[3-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]propyl]imidazole
CID 70545882

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane?
The IUPAC name of 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane (CID 20547848) is 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane.
What is the SMILES notation for 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane?
The canonical SMILES for 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane is CC(C)c1ccc(C2(CCCBr)OCCO2)cc1.
What is the InChIKey of 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane?
The InChIKey is BJPUTFAYZFISEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-12(2)13-4-6-14(7-5-13)15(8-3-9-16)17-10-11-18-15/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane?
2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane has a molecular weight of 313.24 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane is sourced from PubChem (CID 20547848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).