5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol

C17H29N3O — CID 79591202

IUPAC5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol
SMILESCCCNC(C)c1ccc(N2CCC(N(C)C)C2)cc1O
InChIInChI=1S/C17H29N3O/c1-5-9-18-13(2)16-7-6-14(11-17(16)21)20-10-8-15(12-20)19(3)4/h6-7,11,13,15,18,21H,5,8-10,12H2,1-4H3
InChIKeyAFPICNMLQXEKND-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.59
Rot. Bonds6

About 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol

5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol (PubChem CID 79591202) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol.

Molecular Properties

Compound Name5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol
PubChem CID79591202
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol
SMILESCCCNC(C)c1ccc(N2CCC(N(C)C)C2)cc1O
InChIInChI=1S/C17H29N3O/c1-5-9-18-13(2)16-7-6-14(11-17(16)21)20-10-8-15(12-20)19(3)4/h6-7,11,13,15,18,21H,5,8-10,12H2,1-4H3
InChIKeyAFPICNMLQXEKND-UHFFFAOYSA-N
XLogP2.59
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

Phentolamine
CID 5775
3-Ethylamino-4-methylphenol
CID 8428
5-(2-Hydroxyethylamino)-2-methylphenol
CID 134396
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CID 49850462
2,3-dihydro-1H-indol-4-ol hydrochloride
CID 71461077
3-[(2R)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 49850463
3-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 53355391
3-[(2S,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 54583091
3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 54585037
2-Methyl-1,2,3,4-tetrahydroquinolin-5-ol
CID 3065780
3-[(2S,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 54584095
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
CID 122179919

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol?
The IUPAC name of 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol (CID 79591202) is 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol.
What is the SMILES notation for 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol?
The canonical SMILES for 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol is CCCNC(C)c1ccc(N2CCC(N(C)C)C2)cc1O.
What is the InChIKey of 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol?
The InChIKey is AFPICNMLQXEKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-9-18-13(2)16-7-6-14(11-17(16)21)20-10-8-15(12-20)19(3)4/h6-7,11,13,15,18,21H,5,8-10,12H2,1-4H3.
What are the key properties of 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol?
5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol has a molecular weight of 291.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol is sourced from PubChem (CID 79591202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).