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

C24H25ClN2 — CID 11632240

IUPACN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline
SMILESClc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25ClN2/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/t20-,21+/m1/s1
InChIKeyFCWGSUKXROLTNW-RTWAWAEBSA-N
MW376.93 g/mol
LogP5.56
Rot. Bonds6

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

N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline (PubChem CID 11632240) has the molecular formula C24H25ClN2 and a molecular weight of 376.93 g/mol. Its IUPAC name is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline.

Molecular Properties

Compound NameN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline
PubChem CID11632240
Molecular FormulaC24H25ClN2
Molecular Weight376.93 g/mol
Exact Mass376.17
IUPAC NameN-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline
SMILESClc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25ClN2/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/t20-,21+/m1/s1
InChIKeyFCWGSUKXROLTNW-RTWAWAEBSA-N
XLogP5.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.93
LogP ≤ 55.56
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?
The IUPAC name of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline (CID 11632240) is N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline.
What is the SMILES notation for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline?
The canonical SMILES for N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline is 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?
The InChIKey is FCWGSUKXROLTNW-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H25ClN2/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/t20-,21+/m1/s1.
What are the key properties of N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline?
N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-phenylaniline has a molecular weight of 376.93 g/mol, XLogP of 5.56, 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 is sourced from PubChem (CID 11632240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).