1-(iodomethyl)-4-propan-2-ylbenzene

C10H13I — CID 21326811

IUPAC1-(iodomethyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(CI)cc1
InChIInChI=1S/C10H13I/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyMCVMDDLLSKXYOO-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.74
Rot. Bonds2

About 1-(iodomethyl)-4-propan-2-ylbenzene

1-(iodomethyl)-4-propan-2-ylbenzene (PubChem CID 21326811) has the molecular formula C10H13I and a molecular weight of 260.12 g/mol. Its IUPAC name is 1-(iodomethyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(iodomethyl)-4-propan-2-ylbenzene
PubChem CID21326811
Molecular FormulaC10H13I
Molecular Weight260.12 g/mol
Exact Mass260.01
IUPAC Name1-(iodomethyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(CI)cc1
InChIInChI=1S/C10H13I/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyMCVMDDLLSKXYOO-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.74
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

ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
CID 175927107
CID 175927107
1-(2-bromopropyl)-4-propan-2-ylbenzene
CID 82254877
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
trifluoro-[(4-propan-2-ylphenyl)methyl]phosphanium
CID 89412455
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
ethane;1-ethyl-4-(4-propan-2-ylphenyl)benzene
CID 143715376
1-(2,2-dimethylpropyl)-4-propan-2-ylbenzene;methane
CID 166076943
4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 106844555
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene
CID 64670401
(2R)-4-(4-propan-2-ylphenyl)butan-2-amine
CID 40999647

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(iodomethyl)-4-propan-2-ylbenzene (CID 21326811) is 1-(iodomethyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(iodomethyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(iodomethyl)-4-propan-2-ylbenzene is CC(C)c1ccc(CI)cc1.
What is the InChIKey of 1-(iodomethyl)-4-propan-2-ylbenzene?
The InChIKey is MCVMDDLLSKXYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(iodomethyl)-4-propan-2-ylbenzene?
1-(iodomethyl)-4-propan-2-ylbenzene has a molecular weight of 260.12 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 21326811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).