1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene

C13H18BrClO — CID 66040719

IUPAC1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
SMILESCOCCCC(CC1=CC(=CC=C1)Cl)CBr
InChIInChI=1S/C13H18BrClO/c1-16-7-3-5-12(10-14)8-11-4-2-6-13(15)9-11/h2,4,6,9,12H,3,5,7-8,10H2,1H3
InChIKeyOQTPLAFIFFRJSU-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.40
Rot. Bonds7

About 1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene

1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene (PubChem CID 66040719) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene
PubChem CID66040719
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
SMILESCOCCCC(CC1=CC(=CC=C1)Cl)CBr
InChIInChI=1S/C13H18BrClO/c1-16-7-3-5-12(10-14)8-11-4-2-6-13(15)9-11/h2,4,6,9,12H,3,5,7-8,10H2,1H3
InChIKeyOQTPLAFIFFRJSU-UHFFFAOYSA-N
XLogP4.40
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity177

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene?
The IUPAC name of 1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene (CID 66040719) is 1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene is COCCCC(CC1=CC(=CC=C1)Cl)CBr.
What is the InChIKey of 1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene?
The InChIKey is OQTPLAFIFFRJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-16-7-3-5-12(10-14)8-11-4-2-6-13(15)9-11/h2,4,6,9,12H,3,5,7-8,10H2,1H3.
What are the key properties of 1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene?
1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene has a molecular weight of 305.64 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(Bromomethyl)-5-methoxypentyl]-3-chlorobenzene is sourced from PubChem (CID 66040719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).