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

C13H18BrClO — CID 66040719

IUPAC1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
SMILESCOCCCC(CBr)Cc1cccc(Cl)c1
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
LogP4.32
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(CBr)Cc1cccc(Cl)c1
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
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.32
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'}

Analyze 1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
2-[(3-chlorophenyl)methyl]-N-ethyl-5-methoxypentan-1-amine
CID 62514731
1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene
CID 66043122
2-[(3-chlorophenyl)methyl]-6-methoxy-N-methylhexan-1-amine
CID 104649236
1-(3-chlorophenyl)-5-methoxypentan-2-ol
CID 62608166
[2-(bromomethyl)-6-methoxyhexyl]benzene
CID 104650695
2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
CID 66057400
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
2-[(3-chlorophenyl)methyl]-5-ethoxy-N-(2-methoxyethyl)pentan-1-amine
CID 65178041
1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene
CID 66042083
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720

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(CBr)Cc1cccc(Cl)c1.
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 4.32, 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).