N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline

C28H34ClN3 — CID 11648037

IUPACN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline
SMILESCN(C)Cc1cccc(CN(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H34ClN3/c1-31(2)19-23-9-6-10-24(15-23)20-32(28-13-11-27(29)12-14-28)21-26-18-30-17-25(26)16-22-7-4-3-5-8-22/h3-15,25-26,30H,16-21H2,1-2H3/t25-,26+/m0/s1
InChIKeyNOVOAYKLOCLQCN-IZZNHLLZSA-N
MW448.05 g/mol
LogP5.49
Rot. Bonds9

About N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline (PubChem CID 11648037) has the molecular formula C28H34ClN3 and a molecular weight of 448.05 g/mol. Its IUPAC name is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline
PubChem CID11648037
Molecular FormulaC28H34ClN3
Molecular Weight448.05 g/mol
Exact Mass447.24
IUPAC NameN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline
SMILESCN(C)Cc1cccc(CN(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H34ClN3/c1-31(2)19-23-9-6-10-24(15-23)20-32(28-13-11-27(29)12-14-28)21-26-18-30-17-25(26)16-22-7-4-3-5-8-22/h3-15,25-26,30H,16-21H2,1-2H3/t25-,26+/m0/s1
InChIKeyNOVOAYKLOCLQCN-IZZNHLLZSA-N
XLogP5.49
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.05
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline?
The IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline (CID 11648037) is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline.
What is the SMILES notation for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline?
The canonical SMILES for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline is CN(C)Cc1cccc(CN(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline?
The InChIKey is NOVOAYKLOCLQCN-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H34ClN3/c1-31(2)19-23-9-6-10-24(15-23)20-32(28-13-11-27(29)12-14-28)21-26-18-30-17-25(26)16-22-7-4-3-5-8-22/h3-15,25-26,30H,16-21H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline?
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline has a molecular weight of 448.05 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline is sourced from PubChem (CID 11648037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).