2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol

C23H30Cl2N2O — CID 132515735

IUPAC2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol
SMILESCCCCN1CCC[C@H]1CN(Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C23H30Cl2N2O/c1-2-3-11-27-12-7-10-21(27)17-26(15-18-8-5-4-6-9-18)16-19-13-20(24)14-22(25)23(19)28/h4-6,8-9,13-14,21,28H,2-3,7,10-12,15-17H2,1H3/t21-/m0/s1
InChIKeySSZADEOCFAWXNL-NRFANRHFSA-N
MW421.41 g/mol
LogP5.97
Rot. Bonds9

About 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol

2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol (PubChem CID 132515735) has the molecular formula C23H30Cl2N2O and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol
PubChem CID132515735
Molecular FormulaC23H30Cl2N2O
Molecular Weight421.41 g/mol
Exact Mass420.17
IUPAC Name2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol
SMILESCCCCN1CCC[C@H]1CN(Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C23H30Cl2N2O/c1-2-3-11-27-12-7-10-21(27)17-26(15-18-8-5-4-6-9-18)16-19-13-20(24)14-22(25)23(19)28/h4-6,8-9,13-14,21,28H,2-3,7,10-12,15-17H2,1H3/t21-/m0/s1
InChIKeySSZADEOCFAWXNL-NRFANRHFSA-N
XLogP5.97
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol (CID 132515735) is 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol is CCCCN1CCC[C@H]1CN(Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol?
The InChIKey is SSZADEOCFAWXNL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30Cl2N2O/c1-2-3-11-27-12-7-10-21(27)17-26(15-18-8-5-4-6-9-18)16-19-13-20(24)14-22(25)23(19)28/h4-6,8-9,13-14,21,28H,2-3,7,10-12,15-17H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol?
2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol has a molecular weight of 421.41 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[[(2S)-1-butylpyrrolidin-2-yl]methyl]amino]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 132515735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).