1-(2-bromopropyl)-4-methoxybenzene

C10H13BrO — CID 63017806

IUPAC1-(2-bromopropyl)-4-methoxybenzene
SMILESCOc1ccc(CC(C)Br)cc1
InChIInChI=1S/C10H13BrO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyYMZATQXTFXVKSA-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.02
Rot. Bonds3

About 1-(2-bromopropyl)-4-methoxybenzene

1-(2-bromopropyl)-4-methoxybenzene (PubChem CID 63017806) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-(2-bromopropyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-bromopropyl)-4-methoxybenzene
PubChem CID63017806
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-(2-bromopropyl)-4-methoxybenzene
SMILESCOc1ccc(CC(C)Br)cc1
InChIInChI=1S/C10H13BrO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyYMZATQXTFXVKSA-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopropyl)-4-methoxybenzene?
The IUPAC name of 1-(2-bromopropyl)-4-methoxybenzene (CID 63017806) is 1-(2-bromopropyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-bromopropyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-bromopropyl)-4-methoxybenzene is COc1ccc(CC(C)Br)cc1.
What is the InChIKey of 1-(2-bromopropyl)-4-methoxybenzene?
The InChIKey is YMZATQXTFXVKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(2-bromopropyl)-4-methoxybenzene?
1-(2-bromopropyl)-4-methoxybenzene has a molecular weight of 229.12 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopropyl)-4-methoxybenzene is sourced from PubChem (CID 63017806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).