2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol

C19H25IO — CID 115802762

IUPAC2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol
SMILESCC12CC3CC(C1)CC(C(O)Cc1ccc(I)cc1)(C3)C2
InChIInChI=1S/C19H25IO/c1-18-8-14-6-15(9-18)11-19(10-14,12-18)17(21)7-13-2-4-16(20)5-3-13/h2-5,14-15,17,21H,6-12H2,1H3
InChIKeyNWJWUEYIKNGHNX-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.80
Rot. Bonds3

About 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol

2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol (PubChem CID 115802762) has the molecular formula C19H25IO and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol.

Molecular Properties

Compound Name2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol
PubChem CID115802762
Molecular FormulaC19H25IO
Molecular Weight396.31 g/mol
Exact Mass396.10
IUPAC Name2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol
SMILESCC12CC3CC(C1)CC(C(O)Cc1ccc(I)cc1)(C3)C2
InChIInChI=1S/C19H25IO/c1-18-8-14-6-15(9-18)11-19(10-14,12-18)17(21)7-13-2-4-16(20)5-3-13/h2-5,14-15,17,21H,6-12H2,1H3
InChIKeyNWJWUEYIKNGHNX-UHFFFAOYSA-N
XLogP4.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-3-yl)-1-(3-methyl-1-adamantyl)ethanol
CID 115830404
1-(1-adamantyl)-2-(4-fluorophenyl)ethanol
CID 63410783
1-(3-methyl-1-adamantyl)-2-propan-2-yloxyethanol
CID 115821585
1-(3-methyl-1-adamantyl)hex-4-yn-1-ol
CID 115833785
(3,5-dimethylphenyl)-(3-methyl-1-adamantyl)methanol
CID 114979753
furan-3-yl-(3-methyl-1-adamantyl)methanol
CID 115797378
(2-methoxyphenyl)-(3-methyl-1-adamantyl)methanol
CID 114978827
cycloocten-1-yl-(3-methyl-1-adamantyl)methanol
CID 106657583
1-(3-methyl-1-adamantyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 115838051
1-(3-methyl-1-adamantyl)oct-7-en-1-ol
CID 107012329
(2R)-2-chloro-2-[(5S,7R)-3-methyl-1-adamantyl]acetic acid
CID 129418689
1-(1-adamantyl)-2-(3-methylphenyl)ethanol
CID 63410870

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol?
The IUPAC name of 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol (CID 115802762) is 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol.
What is the SMILES notation for 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol?
The canonical SMILES for 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol is CC12CC3CC(C1)CC(C(O)Cc1ccc(I)cc1)(C3)C2.
What is the InChIKey of 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol?
The InChIKey is NWJWUEYIKNGHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IO/c1-18-8-14-6-15(9-18)11-19(10-14,12-18)17(21)7-13-2-4-16(20)5-3-13/h2-5,14-15,17,21H,6-12H2,1H3.
What are the key properties of 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol?
2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol has a molecular weight of 396.31 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-1-(3-methyl-1-adamantyl)ethanol is sourced from PubChem (CID 115802762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).