3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol

C14H21BrO2 — CID 171079478

IUPAC3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)COCCCc1cccc(Br)c1
InChIInChI=1S/C14H21BrO2/c1-14(2,10-16)11-17-8-4-6-12-5-3-7-13(15)9-12/h3,5,7,9,16H,4,6,8,10-11H2,1-2H3
InChIKeyWBZYVFCKAQLDHY-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.42
Rot. Bonds7

About 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol

3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol (PubChem CID 171079478) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol
PubChem CID171079478
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)COCCCc1cccc(Br)c1
InChIInChI=1S/C14H21BrO2/c1-14(2,10-16)11-17-8-4-6-12-5-3-7-13(15)9-12/h3,5,7,9,16H,4,6,8,10-11H2,1-2H3
InChIKeyWBZYVFCKAQLDHY-UHFFFAOYSA-N
XLogP3.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827092
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropan-1-amine
CID 82825243
2-(3-bromophenyl)ethanol
CID 2734090
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
1-bromo-3-[2-(methoxymethoxy)ethyl]benzene
CID 22314975
4-(3-bromophenyl)-2,2-dimethylbutan-1-amine
CID 83549630
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
2-(3-bromophenyl)ethoxy-tert-butyl-dimethylsilane
CID 11515183
CID 140743991
CID 140743991
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
3-(3-bromophenyl)-N-(3-butoxypropyl)propanamide
CID 127122247
4-(3-bromophenyl)butoxy-tert-butyl-diphenylsilane
CID 69439190

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol (CID 171079478) is 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol is CC(C)(CO)COCCCc1cccc(Br)c1.
What is the InChIKey of 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol?
The InChIKey is WBZYVFCKAQLDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-14(2,10-16)11-17-8-4-6-12-5-3-7-13(15)9-12/h3,5,7,9,16H,4,6,8,10-11H2,1-2H3.
What are the key properties of 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol?
3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol has a molecular weight of 301.22 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)propoxy]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 171079478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).