[(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol

C22H29ClN2O — CID 133115518

IUPAC[(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
SMILESCCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2ccccc2)C[C@]1(C)CO
InChIInChI=1S/C22H29ClN2O/c1-3-25-21(18-9-11-20(23)12-10-18)19(13-22(25,2)16-26)15-24-14-17-7-5-4-6-8-17/h4-12,19,21,24,26H,3,13-16H2,1-2H3/t19-,21+,22+/m0/s1
InChIKeyAOOUYCCHJQSCNY-KSEOMHKRSA-N
MW372.94 g/mol
LogP4.26
Rot. Bonds7

About [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol

[(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol (PubChem CID 133115518) has the molecular formula C22H29ClN2O and a molecular weight of 372.94 g/mol. Its IUPAC name is [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
PubChem CID133115518
Molecular FormulaC22H29ClN2O
Molecular Weight372.94 g/mol
Exact Mass372.20
IUPAC Name[(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
SMILESCCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2ccccc2)C[C@]1(C)CO
InChIInChI=1S/C22H29ClN2O/c1-3-25-21(18-9-11-20(23)12-10-18)19(13-22(25,2)16-26)15-24-14-17-7-5-4-6-8-17/h4-12,19,21,24,26H,3,13-16H2,1-2H3/t19-,21+,22+/m0/s1
InChIKeyAOOUYCCHJQSCNY-KSEOMHKRSA-N
XLogP4.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol (CID 133115518) is [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol is CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2ccccc2)C[C@]1(C)CO.
What is the InChIKey of [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol?
The InChIKey is AOOUYCCHJQSCNY-KSEOMHKRSA-N. The full InChI is InChI=1S/C22H29ClN2O/c1-3-25-21(18-9-11-20(23)12-10-18)19(13-22(25,2)16-26)15-24-14-17-7-5-4-6-8-17/h4-12,19,21,24,26H,3,13-16H2,1-2H3/t19-,21+,22+/m0/s1.
What are the key properties of [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol?
[(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol has a molecular weight of 372.94 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 133115518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).