2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol

C14H19BrO2 — CID 122228540

IUPAC2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)CCOCc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2/c1-3-14(2,11-16)8-9-17-10-12-4-6-13(15)7-5-12/h3-7,16H,1,8-11H2,2H3
InChIKeyMGGAVCKQQHGGMD-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.54
Rot. Bonds7

About 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol

2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol (PubChem CID 122228540) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol
PubChem CID122228540
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)CCOCc1ccc(Br)cc1
InChIInChI=1S/C14H19BrO2/c1-3-14(2,11-16)8-9-17-10-12-4-6-13(15)7-5-12/h3-7,16H,1,8-11H2,2H3
InChIKeyMGGAVCKQQHGGMD-UHFFFAOYSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
N,2-dimethyl-2-(2-phenylmethoxyethyl)but-3-en-1-amine
CID 130537187
1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
CID 101050292
1-bromo-4-(2,2-dibromopropoxymethyl)benzene
CID 67833437
hydrazinyl 3-[(4-bromophenyl)methoxy]propanoate
CID 82826216
4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70537207
2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640528
1-bromo-4-[2-[(4-bromophenyl)methoxy]propan-2-yloxymethyl]benzene
CID 154634128
3-[(4-bromophenyl)methoxy]propanethioamide
CID 82827144
(E)-4-[(4-bromophenyl)methoxy]-2,3,4,4-tetradeuteriobut-2-en-1-ol
CID 10083994
2-[(4-bromophenyl)methoxy]-N-ethylethanamine
CID 62337818
3-[(4-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827410

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol?
The IUPAC name of 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol (CID 122228540) is 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol?
The canonical SMILES for 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol is C=CC(C)(CO)CCOCc1ccc(Br)cc1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol?
The InChIKey is MGGAVCKQQHGGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-14(2,11-16)8-9-17-10-12-4-6-13(15)7-5-12/h3-7,16H,1,8-11H2,2H3.
What are the key properties of 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol?
2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol has a molecular weight of 299.21 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 122228540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).