1-[3-(chloromethyl)pentoxy]-4-methoxybenzene

C13H19ClO2 — CID 66036581

IUPAC1-[3-(chloromethyl)pentoxy]-4-methoxybenzene
SMILESCCC(CCl)CCOc1ccc(OC)cc1
InChIInChI=1S/C13H19ClO2/c1-3-11(10-14)8-9-16-13-6-4-12(15-2)5-7-13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyVPLBMVHGOCUXKY-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.73
Rot. Bonds7

About 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene

1-[3-(chloromethyl)pentoxy]-4-methoxybenzene (PubChem CID 66036581) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3-(chloromethyl)pentoxy]-4-methoxybenzene
PubChem CID66036581
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-[3-(chloromethyl)pentoxy]-4-methoxybenzene
SMILESCCC(CCl)CCOc1ccc(OC)cc1
InChIInChI=1S/C13H19ClO2/c1-3-11(10-14)8-9-16-13-6-4-12(15-2)5-7-13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyVPLBMVHGOCUXKY-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(chloromethyl)pentoxy]-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

Related Compounds

1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424449
1-[4-chloro-3-(2-fluorophenyl)butoxy]-4-methoxybenzene
CID 79438142
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
CID 66034598
1-(3-chloropropoxy)-4-[(4-methoxyphenyl)methyl]benzene
CID 144539206
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
methyl 2-amino-4-(4-methoxyphenoxy)butanoate
CID 63041427
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
5-(4-methoxyphenoxy)-3-methylpentanal
CID 90454943
1-cyclopropyl-3-(4-methoxyphenoxy)propan-1-amine
CID 112501445
N-(2-ethylhexyl)-4-(4-methoxyphenoxy)butanamide
CID 2791782

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene?
The IUPAC name of 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene (CID 66036581) is 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene.
What is the SMILES notation for 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene?
The canonical SMILES for 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene is CCC(CCl)CCOc1ccc(OC)cc1.
What is the InChIKey of 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene?
The InChIKey is VPLBMVHGOCUXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-3-11(10-14)8-9-16-13-6-4-12(15-2)5-7-13/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene?
1-[3-(chloromethyl)pentoxy]-4-methoxybenzene has a molecular weight of 242.75 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)pentoxy]-4-methoxybenzene is sourced from PubChem (CID 66036581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).