N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

C23H28BrClN6O — CID 146232416

IUPACN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
SMILESClc1ccc(/C=C/c2cc(CNCC3CCNC3)cc(OCCC3=NNNN3)c2)c(Br)c1
InChIInChI=1S/C23H28BrClN6O/c24-22-12-20(25)4-3-19(22)2-1-16-9-18(15-27-14-17-5-7-26-13-17)11-21(10-16)32-8-6-23-28-30-31-29-23/h1-4,9-12,17,26-27,30-31H,5-8,13-15H2,(H,28,29)/b2-1+
InChIKeyHAXRIZUBRHYCGZ-OWOJBTEDSA-N
MW519.88 g/mol
LogP3.67
Rot. Bonds10

About N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 146232416) has the molecular formula C23H28BrClN6O and a molecular weight of 519.88 g/mol. Its IUPAC name is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
PubChem CID146232416
Molecular FormulaC23H28BrClN6O
Molecular Weight519.88 g/mol
Exact Mass518.12
IUPAC NameN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
SMILESClc1ccc(/C=C/c2cc(CNCC3CCNC3)cc(OCCC3=NNNN3)c2)c(Br)c1
InChIInChI=1S/C23H28BrClN6O/c24-22-12-20(25)4-3-19(22)2-1-16-9-18(15-27-14-17-5-7-26-13-17)11-21(10-16)32-8-6-23-28-30-31-29-23/h1-4,9-12,17,26-27,30-31H,5-8,13-15H2,(H,28,29)/b2-1+
InChIKeyHAXRIZUBRHYCGZ-OWOJBTEDSA-N
XLogP3.67
TPSA81.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.88
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (CID 146232416) is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.
What is the SMILES notation for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The canonical SMILES for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is Clc1ccc(/C=C/c2cc(CNCC3CCNC3)cc(OCCC3=NNNN3)c2)c(Br)c1.
What is the InChIKey of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The InChIKey is HAXRIZUBRHYCGZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H28BrClN6O/c24-22-12-20(25)4-3-19(22)2-1-16-9-18(15-27-14-17-5-7-26-13-17)11-21(10-16)32-8-6-23-28-30-31-29-23/h1-4,9-12,17,26-27,30-31H,5-8,13-15H2,(H,28,29)/b2-1+.
What are the key properties of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 519.88 g/mol, XLogP of 3.67, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 146232416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).