5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol

C11H18N2O2 — CID 171219413

IUPAC5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
SMILESNCCCC[C@H](N)c1cc(O)cc(O)c1
InChIInChI=1S/C11H18N2O2/c12-4-2-1-3-11(13)8-5-9(14)7-10(15)6-8/h5-7,11,14-15H,1-4,12-13H2/t11-/m0/s1
InChIKeyABXOVYBQXVFRSH-NSHDSACASA-N
MW210.28 g/mol
LogP1.23
Rot. Bonds5

About 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol

5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol (PubChem CID 171219413) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
PubChem CID171219413
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
SMILESNCCCC[C@H](N)c1cc(O)cc(O)c1
InChIInChI=1S/C11H18N2O2/c12-4-2-1-3-11(13)8-5-9(14)7-10(15)6-8/h5-7,11,14-15H,1-4,12-13H2/t11-/m0/s1
InChIKeyABXOVYBQXVFRSH-NSHDSACASA-N
XLogP1.23
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
3-[(1S)-1,5-diaminopentyl]phenol
CID 171218046
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
CID 171235454
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
4-[(1R)-1,5-diaminopentyl]-2,6-diiodophenol;hydrochloride
CID 171215822
5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride
CID 171219418
(1S)-1-(3,5-difluorophenyl)pentane-1,5-diamine
CID 171224073
4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
CID 171198700
(1R)-1-(3,5-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202162
4-[(1R)-1,4-diaminobutyl]-2,6-diiodophenol
CID 171215819
5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride
CID 171199900

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol?
The IUPAC name of 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol (CID 171219413) is 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol is NCCCC[C@H](N)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol?
The InChIKey is ABXOVYBQXVFRSH-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N2O2/c12-4-2-1-3-11(13)8-5-9(14)7-10(15)6-8/h5-7,11,14-15H,1-4,12-13H2/t11-/m0/s1.
What are the key properties of 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol?
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol has a molecular weight of 210.28 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol is sourced from PubChem (CID 171219413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).