1-(3-iodopropoxy)-3-methylbenzene

C10H13IO — CID 64788353

IUPAC1-(3-iodopropoxy)-3-methylbenzene
SMILESCc1cccc(OCCCI)c1
InChIInChI=1S/C10H13IO/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyAVHJSSWDPJMUAZ-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.20
Rot. Bonds4

About 1-(3-iodopropoxy)-3-methylbenzene

1-(3-iodopropoxy)-3-methylbenzene (PubChem CID 64788353) has the molecular formula C10H13IO and a molecular weight of 276.12 g/mol. Its IUPAC name is 1-(3-iodopropoxy)-3-methylbenzene.

Molecular Properties

Compound Name1-(3-iodopropoxy)-3-methylbenzene
PubChem CID64788353
Molecular FormulaC10H13IO
Molecular Weight276.12 g/mol
Exact Mass276.00
IUPAC Name1-(3-iodopropoxy)-3-methylbenzene
SMILESCc1cccc(OCCCI)c1
InChIInChI=1S/C10H13IO/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyAVHJSSWDPJMUAZ-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.20
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
5-(3-methylphenoxy)pentoxyphosphane
CID 175344008
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
4-(3-methylphenoxy)butoxyphosphane;hydrobromide
CID 174049050
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 7131761
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodopropoxy)-3-methylbenzene?
The IUPAC name of 1-(3-iodopropoxy)-3-methylbenzene (CID 64788353) is 1-(3-iodopropoxy)-3-methylbenzene.
What is the SMILES notation for 1-(3-iodopropoxy)-3-methylbenzene?
The canonical SMILES for 1-(3-iodopropoxy)-3-methylbenzene is Cc1cccc(OCCCI)c1.
What is the InChIKey of 1-(3-iodopropoxy)-3-methylbenzene?
The InChIKey is AVHJSSWDPJMUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-(3-iodopropoxy)-3-methylbenzene?
1-(3-iodopropoxy)-3-methylbenzene has a molecular weight of 276.12 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopropoxy)-3-methylbenzene is sourced from PubChem (CID 64788353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).