1-bromo-2-(3-methoxypropyl)benzene

C10H13BrO — CID 54369441

IUPAC1-bromo-2-(3-methoxypropyl)benzene
SMILESCOCCCc1ccccc1Br
InChIInChI=1S/C10H13BrO/c1-12-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3
InChIKeyCFTWEDAQZPEUCV-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.03
Rot. Bonds4

About 1-bromo-2-(3-methoxypropyl)benzene

1-bromo-2-(3-methoxypropyl)benzene (PubChem CID 54369441) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-bromo-2-(3-methoxypropyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(3-methoxypropyl)benzene
PubChem CID54369441
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-bromo-2-(3-methoxypropyl)benzene
SMILESCOCCCc1ccccc1Br
InChIInChI=1S/C10H13BrO/c1-12-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3
InChIKeyCFTWEDAQZPEUCV-UHFFFAOYSA-N
XLogP3.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-methoxypropyl)benzene?
The IUPAC name of 1-bromo-2-(3-methoxypropyl)benzene (CID 54369441) is 1-bromo-2-(3-methoxypropyl)benzene.
What is the SMILES notation for 1-bromo-2-(3-methoxypropyl)benzene?
The canonical SMILES for 1-bromo-2-(3-methoxypropyl)benzene is COCCCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(3-methoxypropyl)benzene?
The InChIKey is CFTWEDAQZPEUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-12-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 1-bromo-2-(3-methoxypropyl)benzene?
1-bromo-2-(3-methoxypropyl)benzene has a molecular weight of 229.12 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-methoxypropyl)benzene is sourced from PubChem (CID 54369441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).