1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol

C15H23NO3 — CID 106672455

IUPAC1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
SMILESCc1ccc(OCCCN2CC(O)C(O)C2)cc1C
InChIInChI=1S/C15H23NO3/c1-11-4-5-13(8-12(11)2)19-7-3-6-16-9-14(17)15(18)10-16/h4-5,8,14-15,17-18H,3,6-7,9-10H2,1-2H3
InChIKeyMIEXVBXJKSLYBE-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.11
Rot. Bonds5

About 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol

1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol (PubChem CID 106672455) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
PubChem CID106672455
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
SMILESCc1ccc(OCCCN2CC(O)C(O)C2)cc1C
InChIInChI=1S/C15H23NO3/c1-11-4-5-13(8-12(11)2)19-7-3-6-16-9-14(17)15(18)10-16/h4-5,8,14-15,17-18H,3,6-7,9-10H2,1-2H3
InChIKeyMIEXVBXJKSLYBE-UHFFFAOYSA-N
XLogP1.11
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,4-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681284
1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
CID 122121422
(2R,6R)-4-[4-(3,4-dimethylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2184552
(4S)-2-[3-(3,4-dimethylphenoxy)propyl]-1,2-oxazolidin-4-ol
CID 112737217
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol (CID 106672455) is 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol is Cc1ccc(OCCCN2CC(O)C(O)C2)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol?
The InChIKey is MIEXVBXJKSLYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-4-5-13(8-12(11)2)19-7-3-6-16-9-14(17)15(18)10-16/h4-5,8,14-15,17-18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol?
1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol has a molecular weight of 265.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106672455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).