1-(3-bromopropyl)-4-methoxybenzene

C10H13BrO — CID 12776996

IUPAC1-(3-bromopropyl)-4-methoxybenzene
SMILESCOc1ccc(CCCBr)cc1
InChIInChI=1S/C10H13BrO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKeyCPHLODVMQBMDNC-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.02
Rot. Bonds4

About 1-(3-bromopropyl)-4-methoxybenzene

1-(3-bromopropyl)-4-methoxybenzene (PubChem CID 12776996) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-methoxybenzene
PubChem CID12776996
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-(3-bromopropyl)-4-methoxybenzene
SMILESCOc1ccc(CCCBr)cc1
InChIInChI=1S/C10H13BrO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKeyCPHLODVMQBMDNC-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromopropyl)-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-methoxybenzene?
The IUPAC name of 1-(3-bromopropyl)-4-methoxybenzene (CID 12776996) is 1-(3-bromopropyl)-4-methoxybenzene.
What is the SMILES notation for 1-(3-bromopropyl)-4-methoxybenzene?
The canonical SMILES for 1-(3-bromopropyl)-4-methoxybenzene is COc1ccc(CCCBr)cc1.
What is the InChIKey of 1-(3-bromopropyl)-4-methoxybenzene?
The InChIKey is CPHLODVMQBMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-(3-bromopropyl)-4-methoxybenzene?
1-(3-bromopropyl)-4-methoxybenzene has a molecular weight of 229.12 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-methoxybenzene is sourced from PubChem (CID 12776996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).