1-bromo-3-(3,3-diethoxypropoxymethyl)benzene

C14H21BrO3 — CID 82826684

IUPAC1-bromo-3-(3,3-diethoxypropoxymethyl)benzene
SMILESCCOC(CCOCc1cccc(Br)c1)OCC
InChIInChI=1S/C14H21BrO3/c1-3-17-14(18-4-2)8-9-16-11-12-6-5-7-13(15)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3
InChIKeyVNHAHHMTDZQACZ-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.75
Rot. Bonds9

About 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene

1-bromo-3-(3,3-diethoxypropoxymethyl)benzene (PubChem CID 82826684) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3,3-diethoxypropoxymethyl)benzene
PubChem CID82826684
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-bromo-3-(3,3-diethoxypropoxymethyl)benzene
SMILESCCOC(CCOCc1cccc(Br)c1)OCC
InChIInChI=1S/C14H21BrO3/c1-3-17-14(18-4-2)8-9-16-11-12-6-5-7-13(15)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3
InChIKeyVNHAHHMTDZQACZ-UHFFFAOYSA-N
XLogP3.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 57057286
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1-(3-bromophenyl)-4-ethoxybutan-2-ol
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1-bromo-3-(3-chloropropoxymethyl)benzene
CID 82828412
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
1-(3-bromophenyl)-3-ethoxybutan-2-amine
CID 64540486
6-[(3-bromophenyl)methoxy]hexan-3-one
CID 106802152
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene?
The IUPAC name of 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene (CID 82826684) is 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene.
What is the SMILES notation for 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene?
The canonical SMILES for 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene is CCOC(CCOCc1cccc(Br)c1)OCC.
What is the InChIKey of 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene?
The InChIKey is VNHAHHMTDZQACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-3-17-14(18-4-2)8-9-16-11-12-6-5-7-13(15)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3.
What are the key properties of 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene?
1-bromo-3-(3,3-diethoxypropoxymethyl)benzene has a molecular weight of 317.22 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,3-diethoxypropoxymethyl)benzene is sourced from PubChem (CID 82826684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).