4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol

C11H16I2N2O — CID 171235454

IUPAC4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
SMILESNCCCC[C@H](N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C11H16I2N2O/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14/h5-6,10,16H,1-4,14-15H2/t10-/m0/s1
InChIKeyNUCWBTXWCIODTP-JTQLQIEISA-N
MW446.07 g/mol
LogP2.73
Rot. Bonds5

About 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol

4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol (PubChem CID 171235454) has the molecular formula C11H16I2N2O and a molecular weight of 446.07 g/mol. Its IUPAC name is 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
PubChem CID171235454
Molecular FormulaC11H16I2N2O
Molecular Weight446.07 g/mol
Exact Mass445.94
IUPAC Name4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
SMILESNCCCC[C@H](N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C11H16I2N2O/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14/h5-6,10,16H,1-4,14-15H2/t10-/m0/s1
InChIKeyNUCWBTXWCIODTP-JTQLQIEISA-N
XLogP2.73
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.07
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1,5-diaminopentyl]-2,6-diiodophenol;hydrochloride
CID 171215822
4-[(1R)-1,4-diaminobutyl]-2,6-diiodophenol
CID 171215819
4-[(1S)-1-aminobutyl]-2,6-diiodophenol
CID 130705727
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
CID 171219413
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
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
(1R)-1-(3,5-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202162
4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol
CID 171199771
(1S)-1-(3,5-difluorophenyl)pentane-1,5-diamine
CID 171224073

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol?
The IUPAC name of 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol (CID 171235454) is 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol.
What is the SMILES notation for 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol?
The canonical SMILES for 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol is NCCCC[C@H](N)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol?
The InChIKey is NUCWBTXWCIODTP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16I2N2O/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14/h5-6,10,16H,1-4,14-15H2/t10-/m0/s1.
What are the key properties of 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol?
4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol has a molecular weight of 446.07 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol is sourced from PubChem (CID 171235454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).