4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol

C9H14N2O2 — CID 130817355

IUPAC4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol
SMILESNCC[C@H](N)c1ccc(O)c(O)c1
InChIInChI=1S/C9H14N2O2/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,7,12-13H,3-4,10-11H2/t7-/m0/s1
InChIKeyRYJROWZKWZAZPG-ZETCQYMHSA-N
MW182.22 g/mol
LogP0.45
Rot. Bonds3

About 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol

4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol (PubChem CID 130817355) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol
PubChem CID130817355
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol
SMILESNCC[C@H](N)c1ccc(O)c(O)c1
InChIInChI=1S/C9H14N2O2/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,7,12-13H,3-4,10-11H2/t7-/m0/s1
InChIKeyRYJROWZKWZAZPG-ZETCQYMHSA-N
XLogP0.45
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
4-(3-amino-1-methoxypropyl)benzene-1,2-diol
CID 83831333
4-[(1S)-1,3-diaminopropyl]phenol
CID 130913331
4-[(1R)-1-amino-2-methoxyethyl]benzene-1,2-diol
CID 130658137
5-[(1S)-1-amino-3-hydroxypropyl]-2-fluorophenol
CID 55270722
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
5-(1,2-diaminoethyl)-2-fluorophenol
CID 55283589
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616
4-[(1R)-1-amino-3-fluoropropyl]-2-bromophenol;hydrochloride
CID 171204287
4-[(1R)-1-aminobutyl]-2-fluorophenol;hydrochloride
CID 171198748
4-[(1R)-1-amino-3-hydroxypropyl]-2-chlorophenol
CID 130691653
5-(1-amino-3-hydroxypropyl)-2-iodophenol
CID 131028751

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol (CID 130817355) is 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol is NCC[C@H](N)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol?
The InChIKey is RYJROWZKWZAZPG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,7,12-13H,3-4,10-11H2/t7-/m0/s1.
What are the key properties of 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol?
4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol has a molecular weight of 182.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol is sourced from PubChem (CID 130817355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).