1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene

C13H19I — CID 118596148

IUPAC1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc([C@H](C)I)cc1
InChIInChI=1S/C13H19I/c1-5-13(3,4)12-8-6-11(7-9-12)10(2)14/h6-10H,5H2,1-4H3/t10-/m0/s1
InChIKeyXFRGJTUKUMYMCM-JTQLQIEISA-N
MW302.20 g/mol
LogP4.87
Rot. Bonds3

About 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene

1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene (PubChem CID 118596148) has the molecular formula C13H19I and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene
PubChem CID118596148
Molecular FormulaC13H19I
Molecular Weight302.20 g/mol
Exact Mass302.05
IUPAC Name1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc([C@H](C)I)cc1
InChIInChI=1S/C13H19I/c1-5-13(3,4)12-8-6-11(7-9-12)10(2)14/h6-10H,5H2,1-4H3/t10-/m0/s1
InChIKeyXFRGJTUKUMYMCM-JTQLQIEISA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.87
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-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
1-(1-chloroethyl)-4-(2-methylbutan-2-yl)benzene
CID 66259205
2,2-dimethyl-1-[4-(2-methylbutan-2-yl)phenyl]propan-1-amine
CID 66259173
(1R)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]ethanol
CID 78944666
methyl-tris[4-(2-methylbutan-2-yl)phenyl]phosphanium
CID 23463777
1-(1-bromo-3-methylbutyl)-4-(2-methylbutan-2-yl)benzene
CID 66260360
N,2-dimethyl-1-[4-(2-methylbutan-2-yl)phenyl]pentan-1-amine
CID 66258012
(1S)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]ethanamine
CID 28537427
1-[chloro-(4-ethylphenyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66259588
1-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]propan-1-amine
CID 66258612
N,2,2-trimethyl-1-[4-(2-methylbutan-2-yl)phenyl]butan-1-amine
CID 66259751
1-(1-chloro-2-cyclopropylpropyl)-4-(2-methylbutan-2-yl)benzene
CID 83149462

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene (CID 118596148) is 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc([C@H](C)I)cc1.
What is the InChIKey of 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene?
The InChIKey is XFRGJTUKUMYMCM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19I/c1-5-13(3,4)12-8-6-11(7-9-12)10(2)14/h6-10H,5H2,1-4H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene?
1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene has a molecular weight of 302.20 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 118596148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).