1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol

C15H23ClN2O2 — CID 106670009

IUPAC1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
SMILESCCCNC(C)c1ccc(N2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-3-6-17-10(2)11-4-5-13(12(16)7-11)18-8-14(19)15(20)9-18/h4-5,7,10,14-15,17,19-20H,3,6,8-9H2,1-2H3
InChIKeyBOIUMWWHDHZSJC-UHFFFAOYSA-N
MW298.81 g/mol
LogP1.94
Rot. Bonds5

About 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol

1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol (PubChem CID 106670009) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
PubChem CID106670009
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
SMILESCCCNC(C)c1ccc(N2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O2/c1-3-6-17-10(2)11-4-5-13(12(16)7-11)18-8-14(19)15(20)9-18/h4-5,7,10,14-15,17,19-20H,3,6,8-9H2,1-2H3
InChIKeyBOIUMWWHDHZSJC-UHFFFAOYSA-N
XLogP1.94
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol (CID 106670009) is 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol is CCCNC(C)c1ccc(N2CC(O)C(O)C2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol?
The InChIKey is BOIUMWWHDHZSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-6-17-10(2)11-4-5-13(12(16)7-11)18-8-14(19)15(20)9-18/h4-5,7,10,14-15,17,19-20H,3,6,8-9H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol?
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol has a molecular weight of 298.81 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106670009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).