N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline

C31H32N2 — CID 59272034

IUPACN-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline
SMILESc1ccc(C[C@H]2CN(Cc3ccccc3)C[C@@H]2CN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H32N2/c1-5-13-26(14-6-1)21-28-23-32(22-27-15-7-2-8-16-27)24-29(28)25-33(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,28-29H,21-25H2/t28-,29+/m0/s1
InChIKeyJNIPZKVYRFLNIY-URLMMPGGSA-N
MW432.61 g/mol
LogP6.82
Rot. Bonds8

About N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline

N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline (PubChem CID 59272034) has the molecular formula C31H32N2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline
PubChem CID59272034
Molecular FormulaC31H32N2
Molecular Weight432.61 g/mol
Exact Mass432.26
IUPAC NameN-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline
SMILESc1ccc(C[C@H]2CN(Cc3ccccc3)C[C@@H]2CN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H32N2/c1-5-13-26(14-6-1)21-28-23-32(22-27-15-7-2-8-16-27)24-29(28)25-33(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,28-29H,21-25H2/t28-,29+/m0/s1
InChIKeyJNIPZKVYRFLNIY-URLMMPGGSA-N
XLogP6.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline?
The IUPAC name of N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline (CID 59272034) is N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline.
What is the SMILES notation for N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline?
The canonical SMILES for N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline is c1ccc(C[C@H]2CN(Cc3ccccc3)C[C@@H]2CN(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline?
The InChIKey is JNIPZKVYRFLNIY-URLMMPGGSA-N. The full InChI is InChI=1S/C31H32N2/c1-5-13-26(14-6-1)21-28-23-32(22-27-15-7-2-8-16-27)24-29(28)25-33(30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,28-29H,21-25H2/t28-,29+/m0/s1.
What are the key properties of N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline?
N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline has a molecular weight of 432.61 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline is sourced from PubChem (CID 59272034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).