1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene

C13H19I — CID 135084054

IUPAC1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene
SMILESCc1ccc(CCC(C)(C)CI)cc1
InChIInChI=1S/C13H19I/c1-11-4-6-12(7-5-11)8-9-13(2,3)10-14/h4-7H,8-10H2,1-3H3
InChIKeyISOGYXPZLCSXGF-UHFFFAOYSA-N
MW302.20 g/mol
LogP4.39
Rot. Bonds4

About 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene

1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene (PubChem CID 135084054) has the molecular formula C13H19I and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene
PubChem CID135084054
Molecular FormulaC13H19I
Molecular Weight302.20 g/mol
Exact Mass302.05
IUPAC Name1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene
SMILESCc1ccc(CCC(C)(C)CI)cc1
InChIInChI=1S/C13H19I/c1-11-4-6-12(7-5-11)8-9-13(2,3)10-14/h4-7H,8-10H2,1-3H3
InChIKeyISOGYXPZLCSXGF-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.39
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

N-ethyl-2,2-dimethyl-4-(4-methylphenyl)butan-1-amine
CID 65308675
3,3-dimethyl-5-(4-methylphenyl)-N-propan-2-ylpentan-1-amine
CID 65304944
1-methyl-4-[1,1,3-tris(4-methylphenyl)propyl]benzene
CID 59427035
ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
CID 158053687
1-(3-iodopropyl)-4-methylbenzene
CID 18402542
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
3-methyl-3-N-[2-(4-methylphenyl)ethyl]butane-1,3-diamine
CID 115134895
4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
CID 159889737
1-iodo-4-[2-(4-methylphenyl)ethyl]benzene
CID 118487182
methanamine;2-(4-methylphenyl)ethanamine
CID 144589082
3,3-dimethyl-5-(4-propylphenyl)pentan-1-amine
CID 65300566

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene?
The IUPAC name of 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene (CID 135084054) is 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene.
What is the SMILES notation for 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene?
The canonical SMILES for 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene is Cc1ccc(CCC(C)(C)CI)cc1.
What is the InChIKey of 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene?
The InChIKey is ISOGYXPZLCSXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19I/c1-11-4-6-12(7-5-11)8-9-13(2,3)10-14/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene?
1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene has a molecular weight of 302.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene is sourced from PubChem (CID 135084054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).