N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride

C24H26Cl2N2 — CID 71602197

IUPACN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride
SMILESCl.Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25ClN2.ClH/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19;/h1-14,20-21,26H,15-18H2;1H/t20-,21+;/m1./s1
InChIKeyMDIWHQTUADQJAY-BHDTVMLSSA-N
MW413.39 g/mol
LogP5.98
Rot. Bonds6

About N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride (PubChem CID 71602197) has the molecular formula C24H26Cl2N2 and a molecular weight of 413.39 g/mol. Its IUPAC name is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride.

Molecular Properties

Compound NameN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride
PubChem CID71602197
Molecular FormulaC24H26Cl2N2
Molecular Weight413.39 g/mol
Exact Mass412.15
IUPAC NameN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride
SMILESCl.Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25ClN2.ClH/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19;/h1-14,20-21,26H,15-18H2;1H/t20-,21+;/m1./s1
InChIKeyMDIWHQTUADQJAY-BHDTVMLSSA-N
XLogP5.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride?
The IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride (CID 71602197) is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride.
What is the SMILES notation for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride?
The canonical SMILES for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride is Cl.Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride?
The InChIKey is MDIWHQTUADQJAY-BHDTVMLSSA-N. The full InChI is InChI=1S/C24H25ClN2.ClH/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19;/h1-14,20-21,26H,15-18H2;1H/t20-,21+;/m1./s1.
What are the key properties of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride?
N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride has a molecular weight of 413.39 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline;hydrochloride is sourced from PubChem (CID 71602197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).