1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol

C14H21BrN2O2 — CID 106667890

IUPAC1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol
SMILESCCC(N)C(c1ccc(Br)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C14H21BrN2O2/c1-2-11(16)14(9-3-5-10(15)6-4-9)17-7-12(18)13(19)8-17/h3-6,11-14,18-19H,2,7-8,16H2,1H3
InChIKeyUJEJDAOEPQVOKB-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.26
Rot. Bonds4

About 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol

1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol (PubChem CID 106667890) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol
PubChem CID106667890
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol
SMILESCCC(N)C(c1ccc(Br)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C14H21BrN2O2/c1-2-11(16)14(9-3-5-10(15)6-4-9)17-7-12(18)13(19)8-17/h3-6,11-14,18-19H,2,7-8,16H2,1H3
InChIKeyUJEJDAOEPQVOKB-UHFFFAOYSA-N
XLogP1.26
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol (CID 106667890) is 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol is CCC(N)C(c1ccc(Br)cc1)N1CC(O)C(O)C1.
What is the InChIKey of 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol?
The InChIKey is UJEJDAOEPQVOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-2-11(16)14(9-3-5-10(15)6-4-9)17-7-12(18)13(19)8-17/h3-6,11-14,18-19H,2,7-8,16H2,1H3.
What are the key properties of 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol?
1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol has a molecular weight of 329.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106667890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).