4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol

C23H31ClN2O — CID 10200201

IUPAC4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol
SMILESCc1cc(CN(CC[C@@H]2CCCN2C)Cc2ccc(Cl)cc2)cc(C)c1O
InChIInChI=1S/C23H31ClN2O/c1-17-13-20(14-18(2)23(17)27)16-26(12-10-22-5-4-11-25(22)3)15-19-6-8-21(24)9-7-19/h6-9,13-14,22,27H,4-5,10-12,15-16H2,1-3H3/t22-/m0/s1
InChIKeyZDERVEFYTBPBSC-QFIPXVFZSA-N
MW386.97 g/mol
LogP5.15
Rot. Bonds7

About 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol

4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol (PubChem CID 10200201) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol
PubChem CID10200201
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC Name4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol
SMILESCc1cc(CN(CC[C@@H]2CCCN2C)Cc2ccc(Cl)cc2)cc(C)c1O
InChIInChI=1S/C23H31ClN2O/c1-17-13-20(14-18(2)23(17)27)16-26(12-10-22-5-4-11-25(22)3)15-19-6-8-21(24)9-7-19/h6-9,13-14,22,27H,4-5,10-12,15-16H2,1-3H3/t22-/m0/s1
InChIKeyZDERVEFYTBPBSC-QFIPXVFZSA-N
XLogP5.15
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol (CID 10200201) is 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol is Cc1cc(CN(CC[C@@H]2CCCN2C)Cc2ccc(Cl)cc2)cc(C)c1O.
What is the InChIKey of 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol?
The InChIKey is ZDERVEFYTBPBSC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31ClN2O/c1-17-13-20(14-18(2)23(17)27)16-26(12-10-22-5-4-11-25(22)3)15-19-6-8-21(24)9-7-19/h6-9,13-14,22,27H,4-5,10-12,15-16H2,1-3H3/t22-/m0/s1.
What are the key properties of 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol?
4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol has a molecular weight of 386.97 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]-2,6-dimethylphenol is sourced from PubChem (CID 10200201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).