2-[(1S)-1-aminobutyl]-4,6-diiodophenol

C10H13I2NO — CID 131101034

IUPAC2-[(1S)-1-aminobutyl]-4,6-diiodophenol
SMILESCCC[C@H](N)c1cc(I)cc(I)c1O
InChIInChI=1S/C10H13I2NO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h4-5,9,14H,2-3,13H2,1H3/t9-/m0/s1
InChIKeyKOXDQEPQFVJXGD-VIFPVBQESA-N
MW417.03 g/mol
LogP3.40
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-4,6-diiodophenol

2-[(1S)-1-aminobutyl]-4,6-diiodophenol (PubChem CID 131101034) has the molecular formula C10H13I2NO and a molecular weight of 417.03 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-4,6-diiodophenol
PubChem CID131101034
Molecular FormulaC10H13I2NO
Molecular Weight417.03 g/mol
Exact Mass416.91
IUPAC Name2-[(1S)-1-aminobutyl]-4,6-diiodophenol
SMILESCCC[C@H](N)c1cc(I)cc(I)c1O
InChIInChI=1S/C10H13I2NO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h4-5,9,14H,2-3,13H2,1H3/t9-/m0/s1
InChIKeyKOXDQEPQFVJXGD-VIFPVBQESA-N
XLogP3.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.03
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride
CID 171235496
4-[(1S)-1-aminobutyl]-2,6-diiodophenol
CID 130705727
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol
CID 171271657
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 85057067
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol
CID 130604734
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride
CID 171271638
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
CID 130920909
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-diiodophenol;hydrochloride
CID 171251664
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride
CID 171271648
copper 2,4,6-triiodophenol
CID 54602337

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-4,6-diiodophenol?
The IUPAC name of 2-[(1S)-1-aminobutyl]-4,6-diiodophenol (CID 131101034) is 2-[(1S)-1-aminobutyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-4,6-diiodophenol is CCC[C@H](N)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-4,6-diiodophenol?
The InChIKey is KOXDQEPQFVJXGD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13I2NO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h4-5,9,14H,2-3,13H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-4,6-diiodophenol?
2-[(1S)-1-aminobutyl]-4,6-diiodophenol has a molecular weight of 417.03 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-4,6-diiodophenol is sourced from PubChem (CID 131101034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).