2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol

C10H16N2O3 — CID 171236662

IUPAC2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
SMILESNCCC[C@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C10H16N2O3/c11-3-1-2-7(12)10-8(14)4-6(13)5-9(10)15/h4-5,7,13-15H,1-3,11-12H2/t7-/m0/s1
InChIKeyWFVMUXHCKLIUNB-ZETCQYMHSA-N
MW212.25 g/mol
LogP0.54
Rot. Bonds4

About 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol

2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol (PubChem CID 171236662) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
PubChem CID171236662
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
SMILESNCCC[C@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C10H16N2O3/c11-3-1-2-7(12)10-8(14)4-6(13)5-9(10)15/h4-5,7,13-15H,1-3,11-12H2/t7-/m0/s1
InChIKeyWFVMUXHCKLIUNB-ZETCQYMHSA-N
XLogP0.54
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
CID 171218216
2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride
CID 171236660
4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
CID 171198700
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
CID 171219413
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol
CID 171236028
(1R)-1-(2,4,6-trifluorophenyl)butane-1,4-diamine
CID 171204878
2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol
CID 171257732
2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride
CID 171217038
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
CID 171266400

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol (CID 171236662) is 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol is NCCC[C@H](N)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol?
The InChIKey is WFVMUXHCKLIUNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N2O3/c11-3-1-2-7(12)10-8(14)4-6(13)5-9(10)15/h4-5,7,13-15H,1-3,11-12H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol?
2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol has a molecular weight of 212.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol is sourced from PubChem (CID 171236662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).