N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride

C25H28Cl2N2 — CID 71716195

IUPACN-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride
SMILESCl.Clc1ccc(N(Cc2ccccc2)CC2CNCC2Cc2ccccc2)cc1
InChIInChI=1S/C25H27ClN2.ClH/c26-24-11-13-25(14-12-24)28(18-21-9-5-2-6-10-21)19-23-17-27-16-22(23)15-20-7-3-1-4-8-20;/h1-14,22-23,27H,15-19H2;1H
InChIKeyXUJMEBNPEXLPMY-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.85
Rot. Bonds7

About N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride

N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride (PubChem CID 71716195) has the molecular formula C25H28Cl2N2 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride
PubChem CID71716195
Molecular FormulaC25H28Cl2N2
Molecular Weight427.42 g/mol
Exact Mass426.16
IUPAC NameN-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride
SMILESCl.Clc1ccc(N(Cc2ccccc2)CC2CNCC2Cc2ccccc2)cc1
InChIInChI=1S/C25H27ClN2.ClH/c26-24-11-13-25(14-12-24)28(18-21-9-5-2-6-10-21)19-23-17-27-16-22(23)15-20-7-3-1-4-8-20;/h1-14,22-23,27H,15-19H2;1H
InChIKeyXUJMEBNPEXLPMY-UHFFFAOYSA-N
XLogP5.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride?
The IUPAC name of N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride (CID 71716195) is N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride.
What is the SMILES notation for N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride?
The canonical SMILES for N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride is Cl.Clc1ccc(N(Cc2ccccc2)CC2CNCC2Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride?
The InChIKey is XUJMEBNPEXLPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2.ClH/c26-24-11-13-25(14-12-24)28(18-21-9-5-2-6-10-21)19-23-17-27-16-22(23)15-20-7-3-1-4-8-20;/h1-14,22-23,27H,15-19H2;1H.
What are the key properties of N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride?
N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride has a molecular weight of 427.42 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloroaniline;hydrochloride is sourced from PubChem (CID 71716195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).