1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene

C13H19BrO3 — CID 69168520

IUPAC1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene
SMILESCOC(Cc1ccc(OCCCBr)cc1)OC
InChIInChI=1S/C13H19BrO3/c1-15-13(16-2)10-11-4-6-12(7-5-11)17-9-3-8-14/h4-7,13H,3,8-10H2,1-2H3
InChIKeyXZMDEUDPDVDHJP-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.01
Rot. Bonds8

About 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene

1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene (PubChem CID 69168520) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene
PubChem CID69168520
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Name1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene
SMILESCOC(Cc1ccc(OCCCBr)cc1)OC
InChIInChI=1S/C13H19BrO3/c1-15-13(16-2)10-11-4-6-12(7-5-11)17-9-3-8-14/h4-7,13H,3,8-10H2,1-2H3
InChIKeyXZMDEUDPDVDHJP-UHFFFAOYSA-N
XLogP3.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-bromoethoxy)phenyl]propan-2-amine
CID 170864441
2-[4-(3-bromopropoxy)phenyl]acetaldehyde
CID 87720653
1-bromo-4-(2,2-dimethoxyethyl)benzene
CID 11550515
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 102137908
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
[4-(3-bromopropoxy)phenyl]-(4-methoxyphenyl)diazene
CID 86177503
1-(3-bromo-2-methylpropyl)-4-propoxybenzene
CID 64673355
1-[4-(4-methoxybutoxy)phenyl]propan-2-ol
CID 104648035
[4-(3-bromopropoxy)phenyl]-(4-butylphenyl)diazene
CID 10643169
(2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine
CID 71654419
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene?
The IUPAC name of 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene (CID 69168520) is 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene.
What is the SMILES notation for 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene?
The canonical SMILES for 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene is COC(Cc1ccc(OCCCBr)cc1)OC.
What is the InChIKey of 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene?
The InChIKey is XZMDEUDPDVDHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3/c1-15-13(16-2)10-11-4-6-12(7-5-11)17-9-3-8-14/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene?
1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene has a molecular weight of 303.20 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene is sourced from PubChem (CID 69168520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).