1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol

C17H27BrN2O — CID 115965448

IUPAC1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
SMILESCCCNC(C)c1ccc(N2CCC(C(C)O)C2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-4-8-19-12(2)14-5-6-17(16(18)10-14)20-9-7-15(11-20)13(3)21/h5-6,10,12-13,15,19,21H,4,7-9,11H2,1-3H3
InChIKeyOZQCMFBWXIIFGI-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.72
Rot. Bonds6

About 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol

1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol (PubChem CID 115965448) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
PubChem CID115965448
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
SMILESCCCNC(C)c1ccc(N2CCC(C(C)O)C2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-4-8-19-12(2)14-5-6-17(16(18)10-14)20-9-7-15(11-20)13(3)21/h5-6,10,12-13,15,19,21H,4,7-9,11H2,1-3H3
InChIKeyOZQCMFBWXIIFGI-UHFFFAOYSA-N
XLogP3.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol (CID 115965448) is 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol is CCCNC(C)c1ccc(N2CCC(C(C)O)C2)c(Br)c1.
What is the InChIKey of 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol?
The InChIKey is OZQCMFBWXIIFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-4-8-19-12(2)14-5-6-17(16(18)10-14)20-9-7-15(11-20)13(3)21/h5-6,10,12-13,15,19,21H,4,7-9,11H2,1-3H3.
What are the key properties of 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol?
1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol has a molecular weight of 355.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 115965448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).