N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline

C25H28N2 — CID 90744168

IUPACN-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline
SMILESc1ccc(C[C@@H]2CN(Cc3ccccc3)C[C@@H]2CNc2ccccc2)cc1
InChIInChI=1S/C25H28N2/c1-4-10-21(11-5-1)16-23-19-27(18-22-12-6-2-7-13-22)20-24(23)17-26-25-14-8-3-9-15-25/h1-15,23-24,26H,16-20H2/t23-,24+/m1/s1
InChIKeyJHANUGBHDQEJGZ-RPWUZVMVSA-N
MW356.51 g/mol
LogP5.09
Rot. Bonds7

About N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline

N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline (PubChem CID 90744168) has the molecular formula C25H28N2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline
PubChem CID90744168
Molecular FormulaC25H28N2
Molecular Weight356.51 g/mol
Exact Mass356.23
IUPAC NameN-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline
SMILESc1ccc(C[C@@H]2CN(Cc3ccccc3)C[C@@H]2CNc2ccccc2)cc1
InChIInChI=1S/C25H28N2/c1-4-10-21(11-5-1)16-23-19-27(18-22-12-6-2-7-13-22)20-24(23)17-26-25-14-8-3-9-15-25/h1-15,23-24,26H,16-20H2/t23-,24+/m1/s1
InChIKeyJHANUGBHDQEJGZ-RPWUZVMVSA-N
XLogP5.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[(3R,4R)-1,4-dibenzylpyrrolidin-3-yl]methyl]-N-phenylaniline
CID 59272034
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
tert-butyl-[(1,4-dibenzylpyrrolidin-3-yl)methoxy]-dimethylsilane
CID 69177639
N-[(1-benzyl-4-chloropiperidin-4-yl)methyl]aniline
CID 827171
(3S,4S,5S)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70297572
(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70294835
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(3R,4R)-4-anilino-1-benzylpyrrolidin-3-ol
CID 59394921
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-(4-anilinobutyl)-1-benzylpiperidin-4-ol
CID 91699509
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline?
The IUPAC name of N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline (CID 90744168) is N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline.
What is the SMILES notation for N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline?
The canonical SMILES for N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline is c1ccc(C[C@@H]2CN(Cc3ccccc3)C[C@@H]2CNc2ccccc2)cc1.
What is the InChIKey of N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline?
The InChIKey is JHANUGBHDQEJGZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H28N2/c1-4-10-21(11-5-1)16-23-19-27(18-22-12-6-2-7-13-22)20-24(23)17-26-25-14-8-3-9-15-25/h1-15,23-24,26H,16-20H2/t23-,24+/m1/s1.
What are the key properties of N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline?
N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline has a molecular weight of 356.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1,4-dibenzylpyrrolidin-3-yl]methyl]aniline is sourced from PubChem (CID 90744168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).