2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride

C10H15ClI2N2O — CID 171235496

IUPAC2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride
SMILESCl.NCCC[C@H](N)c1cc(I)cc(I)c1O
InChIInChI=1S/C10H14I2N2O.ClH/c11-6-4-7(9(14)2-1-3-13)10(15)8(12)5-6;/h4-5,9,15H,1-3,13-14H2;1H/t9-;/m0./s1
InChIKeyWOEXIIDQICVTQW-FVGYRXGTSA-N
MW468.50 g/mol
LogP2.76
Rot. Bonds4

About 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride

2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride (PubChem CID 171235496) has the molecular formula C10H15ClI2N2O and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride
PubChem CID171235496
Molecular FormulaC10H15ClI2N2O
Molecular Weight468.50 g/mol
Exact Mass467.90
IUPAC Name2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride
SMILESCl.NCCC[C@H](N)c1cc(I)cc(I)c1O
InChIInChI=1S/C10H14I2N2O.ClH/c11-6-4-7(9(14)2-1-3-13)10(15)8(12)5-6;/h4-5,9,15H,1-3,13-14H2;1H/t9-;/m0./s1
InChIKeyWOEXIIDQICVTQW-FVGYRXGTSA-N
XLogP2.76
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-aminobutyl]-4,6-diiodophenol
CID 131101034
4-[(1R)-1,4-diaminobutyl]-2,6-diiodophenol
CID 171215819
3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 85057067
4-[(1R)-1,5-diaminopentyl]-2,6-diiodophenol;hydrochloride
CID 171215822
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
CID 171235454
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride
CID 171271638
(1S)-1-(2-fluoro-5-iodophenyl)butane-1,4-diamine
CID 171235808
(1R)-1-(2-fluoro-5-iodophenyl)butane-1,4-diamine
CID 171216174
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-diiodophenol;hydrochloride
CID 171251664
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol
CID 171271657
(1R)-1-(2-iodophenyl)butane-1,4-diamine
CID 171210506

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride (CID 171235496) is 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride is Cl.NCCC[C@H](N)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride?
The InChIKey is WOEXIIDQICVTQW-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H14I2N2O.ClH/c11-6-4-7(9(14)2-1-3-13)10(15)8(12)5-6;/h4-5,9,15H,1-3,13-14H2;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride?
2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride has a molecular weight of 468.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride is sourced from PubChem (CID 171235496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).