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

C10H13I2NO — CID 130705727

IUPAC4-[(1S)-1-aminobutyl]-2,6-diiodophenol
SMILESCCC[C@H](N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C10H13I2NO/c1-2-3-9(13)6-4-7(11)10(14)8(12)5-6/h4-5,9,14H,2-3,13H2,1H3/t9-/m0/s1
InChIKeyVAJKTJVYUMNVDY-VIFPVBQESA-N
MW417.03 g/mol
LogP3.40
Rot. Bonds3

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

4-[(1S)-1-aminobutyl]-2,6-diiodophenol (PubChem CID 130705727) has the molecular formula C10H13I2NO and a molecular weight of 417.03 g/mol. Its IUPAC name is 4-[(1S)-1-aminobutyl]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[(1S)-1-aminobutyl]-2,6-diiodophenol
PubChem CID130705727
Molecular FormulaC10H13I2NO
Molecular Weight417.03 g/mol
Exact Mass416.91
IUPAC Name4-[(1S)-1-aminobutyl]-2,6-diiodophenol
SMILESCCC[C@H](N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C10H13I2NO/c1-2-3-9(13)6-4-7(11)10(14)8(12)5-6/h4-5,9,14H,2-3,13H2,1H3/t9-/m0/s1
InChIKeyVAJKTJVYUMNVDY-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1,4-diaminobutyl]-2,6-diiodophenol
CID 171215819
4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
CID 171235454
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
4-[(1R)-1,5-diaminopentyl]-2,6-diiodophenol;hydrochloride
CID 171215822
2-[(1S)-1-aminobutyl]-4,6-diiodophenol
CID 131101034
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride
CID 171235469
4-[(1S)-1-amino-2-fluoroethyl]-2,6-diiodophenol;hydrochloride
CID 171215816
5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride
CID 171219418
4-[(1S)-1-aminobut-3-enyl]-2,6-diiodophenol
CID 130731072
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
4-[(1S)-1-aminobutyl]-6-hydroxy-1H-pyridin-2-one
CID 130673654
4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
CID 131213942

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminobutyl]-2,6-diiodophenol?
The IUPAC name of 4-[(1S)-1-aminobutyl]-2,6-diiodophenol (CID 130705727) is 4-[(1S)-1-aminobutyl]-2,6-diiodophenol.
What is the SMILES notation for 4-[(1S)-1-aminobutyl]-2,6-diiodophenol?
The canonical SMILES for 4-[(1S)-1-aminobutyl]-2,6-diiodophenol is CCC[C@H](N)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 4-[(1S)-1-aminobutyl]-2,6-diiodophenol?
The InChIKey is VAJKTJVYUMNVDY-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13I2NO/c1-2-3-9(13)6-4-7(11)10(14)8(12)5-6/h4-5,9,14H,2-3,13H2,1H3/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-aminobutyl]-2,6-diiodophenol?
4-[(1S)-1-aminobutyl]-2,6-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 4-[(1S)-1-aminobutyl]-2,6-diiodophenol is sourced from PubChem (CID 130705727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).