(1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol

C14H21IO — CID 67850525

IUPAC(1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol
SMILESCCC[C@](O)(I)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H21IO/c1-4-9-14(15,16)13-7-5-12(6-8-13)10-11(2)3/h5-8,11,16H,4,9-10H2,1-3H3/t14-/m1/s1
InChIKeyXXVMEMURXVVCAH-CQSZACIVSA-N
MW332.23 g/mol
LogP4.27
Rot. Bonds5

About (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol

(1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol (PubChem CID 67850525) has the molecular formula C14H21IO and a molecular weight of 332.23 g/mol. Its IUPAC name is (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol
PubChem CID67850525
Molecular FormulaC14H21IO
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Name(1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol
SMILESCCC[C@](O)(I)c1ccc(CC(C)C)cc1
InChIInChI=1S/C14H21IO/c1-4-9-14(15,16)13-7-5-12(6-8-13)10-11(2)3/h5-8,11,16H,4,9-10H2,1-3H3/t14-/m1/s1
InChIKeyXXVMEMURXVVCAH-CQSZACIVSA-N
XLogP4.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197
1-(2-iodopropan-2-yl)-4-(2-methylpropyl)benzene
CID 143199593
1,1-difluoro-2-[4-(2-methylpropyl)phenyl]propan-2-ol
CID 80604999
1-(tert-butylamino)-2-[4-(2-methylpropyl)phenyl]propan-2-ol
CID 62773408
2-(ethylamino)-2-[4-(2-methylpropyl)phenyl]propan-1-ol
CID 61050325
N-methyl-2-[4-(2-methylpropyl)phenyl]propan-2-amine
CID 82283210
[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine
CID 116992124
1-(2-methylpropyl)-4-pentylbenzene
CID 57045392

Frequently Asked Questions

What is the IUPAC name of (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol?
The IUPAC name of (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol (CID 67850525) is (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol.
What is the SMILES notation for (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol?
The canonical SMILES for (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol is CCC[C@](O)(I)c1ccc(CC(C)C)cc1.
What is the InChIKey of (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol?
The InChIKey is XXVMEMURXVVCAH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21IO/c1-4-9-14(15,16)13-7-5-12(6-8-13)10-11(2)3/h5-8,11,16H,4,9-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol?
(1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol has a molecular weight of 332.23 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-iodo-1-[4-(2-methylpropyl)phenyl]butan-1-ol is sourced from PubChem (CID 67850525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).