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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Related Compounds

N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline
CID 90744168
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426
tert-butyl-[(1,4-dibenzylpyrrolidin-3-yl)methoxy]-dimethylsilane
CID 69177639
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077

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).