4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol

C13H19NO2 — CID 83910553

IUPAC4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol
SMILESCCC(c1ccc(O)c(O)c1)C1CCNC1
InChIInChI=1S/C13H19NO2/c1-2-11(10-5-6-14-8-10)9-3-4-12(15)13(16)7-9/h3-4,7,10-11,14-16H,2,5-6,8H2,1H3
InChIKeyODOBJNNUWGYGII-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.20
Rot. Bonds3

About 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol

4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol (PubChem CID 83910553) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol
PubChem CID83910553
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol
SMILESCCC(c1ccc(O)c(O)c1)C1CCNC1
InChIInChI=1S/C13H19NO2/c1-2-11(10-5-6-14-8-10)9-3-4-12(15)13(16)7-9/h3-4,7,10-11,14-16H,2,5-6,8H2,1H3
InChIKeyODOBJNNUWGYGII-UHFFFAOYSA-N
XLogP2.20
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,3-dihydro-1H-inden-5-yl)propyl]pyrrolidine
CID 83911483
4-(1-piperidin-3-ylethyl)benzene-1,2-diol
CID 83910552
3-[1-(4-fluorophenyl)propyl]piperidine
CID 83910611
3-[1-(4-methylphenyl)propyl]piperidine
CID 83910141
2-methoxy-4-(1-pyrrolidin-3-ylethyl)phenol
CID 83910561
4-[1-(4-fluorophenyl)propyl]piperidine;hydrochloride
CID 175461872
4-[(R)-amino(piperidin-4-yl)methyl]-2-ethoxyphenol;hydrochloride
CID 171314179
2-(3,4-dimethoxyphenyl)-2-piperidin-4-ylethanol
CID 116825142
3-[1-(1,3-benzodioxol-4-yl)propyl]pyrrolidine
CID 83911767
3-(1-piperidin-4-ylpropyl)pyridine
CID 83908701
2-pyrrolidin-3-ylbutan-1-amine
CID 82594434
(3,4-dimethylphenyl)-pyrrolidin-3-ylmethanamine
CID 116935490

Frequently Asked Questions

What is the IUPAC name of 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol?
The IUPAC name of 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol (CID 83910553) is 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol?
The canonical SMILES for 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol is CCC(c1ccc(O)c(O)c1)C1CCNC1.
What is the InChIKey of 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol?
The InChIKey is ODOBJNNUWGYGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-11(10-5-6-14-8-10)9-3-4-12(15)13(16)7-9/h3-4,7,10-11,14-16H,2,5-6,8H2,1H3.
What are the key properties of 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol?
4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol has a molecular weight of 221.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pyrrolidin-3-ylpropyl)benzene-1,2-diol is sourced from PubChem (CID 83910553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).