1-(3-iodopropyl)-4-methylbenzene

C10H13I — CID 18402542

IUPAC1-(3-iodopropyl)-4-methylbenzene
SMILESCc1ccc(CCCI)cc1
InChIInChI=1S/C10H13I/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKeyZBBIGPPGWQOKME-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.36
Rot. Bonds3

About 1-(3-iodopropyl)-4-methylbenzene

1-(3-iodopropyl)-4-methylbenzene (PubChem CID 18402542) has the molecular formula C10H13I and a molecular weight of 260.12 g/mol. Its IUPAC name is 1-(3-iodopropyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3-iodopropyl)-4-methylbenzene
PubChem CID18402542
Molecular FormulaC10H13I
Molecular Weight260.12 g/mol
Exact Mass260.01
IUPAC Name1-(3-iodopropyl)-4-methylbenzene
SMILESCc1ccc(CCCI)cc1
InChIInChI=1S/C10H13I/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKeyZBBIGPPGWQOKME-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(3-iodopropyl)benzene
CID 71377455
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1-(iodomethyl)-4-(3-iodopropyl)benzene
CID 133059698
1,4-bis(4-iodobutyl)benzene
CID 11775071
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
1-methyl-4-octylbenzene
CID 11052746
CID 70388398
CID 70388398
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
1-iodo-4-[2-(4-methylphenyl)ethyl]benzene
CID 118487182
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
N-methyl-3-(4-methylphenyl)propan-1-amine
CID 10953856
1-(5-fluoropentyl)-4-methylbenzene
CID 172812127

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodopropyl)-4-methylbenzene?
The IUPAC name of 1-(3-iodopropyl)-4-methylbenzene (CID 18402542) is 1-(3-iodopropyl)-4-methylbenzene.
What is the SMILES notation for 1-(3-iodopropyl)-4-methylbenzene?
The canonical SMILES for 1-(3-iodopropyl)-4-methylbenzene is Cc1ccc(CCCI)cc1.
What is the InChIKey of 1-(3-iodopropyl)-4-methylbenzene?
The InChIKey is ZBBIGPPGWQOKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-(3-iodopropyl)-4-methylbenzene?
1-(3-iodopropyl)-4-methylbenzene has a molecular weight of 260.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopropyl)-4-methylbenzene is sourced from PubChem (CID 18402542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).