(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine

C20H23BrClN3 — CID 135164722

IUPAC(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine
SMILESN[C@@H]1CN[C@@H](CNCc2cccc(/C=C/c3ccc(Cl)cc3Br)c2)C1
InChIInChI=1S/C20H23BrClN3/c21-20-9-17(22)7-6-16(20)5-4-14-2-1-3-15(8-14)11-24-13-19-10-18(23)12-25-19/h1-9,18-19,24-25H,10-13,23H2/b5-4+/t18-,19+/m0/s1
InChIKeyLDVMZZNKWOSZBC-WWAPKCSDSA-N
MW420.78 g/mol
LogP4.05
Rot. Bonds6

About (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine

(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine (PubChem CID 135164722) has the molecular formula C20H23BrClN3 and a molecular weight of 420.78 g/mol. Its IUPAC name is (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine
PubChem CID135164722
Molecular FormulaC20H23BrClN3
Molecular Weight420.78 g/mol
Exact Mass419.08
IUPAC Name(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine
SMILESN[C@@H]1CN[C@@H](CNCc2cccc(/C=C/c3ccc(Cl)cc3Br)c2)C1
InChIInChI=1S/C20H23BrClN3/c21-20-9-17(22)7-6-16(20)5-4-14-2-1-3-15(8-14)11-24-13-19-10-18(23)12-25-19/h1-9,18-19,24-25H,10-13,23H2/b5-4+/t18-,19+/m0/s1
InChIKeyLDVMZZNKWOSZBC-WWAPKCSDSA-N
XLogP4.05
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine (CID 135164722) is (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine is N[C@@H]1CN[C@@H](CNCc2cccc(/C=C/c3ccc(Cl)cc3Br)c2)C1.
What is the InChIKey of (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine?
The InChIKey is LDVMZZNKWOSZBC-WWAPKCSDSA-N. The full InChI is InChI=1S/C20H23BrClN3/c21-20-9-17(22)7-6-16(20)5-4-14-2-1-3-15(8-14)11-24-13-19-10-18(23)12-25-19/h1-9,18-19,24-25H,10-13,23H2/b5-4+/t18-,19+/m0/s1.
What are the key properties of (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine?
(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine has a molecular weight of 420.78 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 135164722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).