4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol

C15H24N2O2 — CID 43203858

IUPAC4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCN1CCCC1)c1ccc(O)cc1O
InChIInChI=1S/C15H24N2O2/c1-12(14-6-5-13(18)11-15(14)19)16-7-4-10-17-8-2-3-9-17/h5-6,11-12,16,18-19H,2-4,7-10H2,1H3
InChIKeyQDPTVAKMUXWJOC-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.23
Rot. Bonds6

About 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol

4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol (PubChem CID 43203858) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol
PubChem CID43203858
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCN1CCCC1)c1ccc(O)cc1O
InChIInChI=1S/C15H24N2O2/c1-12(14-6-5-13(18)11-15(14)19)16-7-4-10-17-8-2-3-9-17/h5-6,11-12,16,18-19H,2-4,7-10H2,1H3
InChIKeyQDPTVAKMUXWJOC-UHFFFAOYSA-N
XLogP2.23
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]benzene-1,3-diol
CID 106324919
3-[1-(2,4-dihydroxyphenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43203461
4-[1-(3-cyclopentylpropylamino)ethyl]benzene-1,3-diol
CID 106008680
4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol
CID 107316713
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
CID 115517298
N-[1-(2-methylphenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43096146
5-[1-(2,4-dihydroxyphenyl)ethylamino]pentanamide
CID 106234212
4-[1-(2-cyclobutylethylamino)ethyl]benzene-1,3-diol
CID 113478638
N-[1-(2,5-difluorophenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43203819

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol (CID 43203858) is 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol is CC(NCCCN1CCCC1)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol?
The InChIKey is QDPTVAKMUXWJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12(14-6-5-13(18)11-15(14)19)16-7-4-10-17-8-2-3-9-17/h5-6,11-12,16,18-19H,2-4,7-10H2,1H3.
What are the key properties of 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol?
4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol has a molecular weight of 264.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 43203858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).