2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol

C17H28N2O2 — CID 70718459

IUPAC2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCc1ccccc1CN1C[C@@H](CN(C)CCO)[C@@H](CO)C1
InChIInChI=1S/C17H28N2O2/c1-14-5-3-4-6-15(14)10-19-11-16(17(12-19)13-21)9-18(2)7-8-20/h3-6,16-17,20-21H,7-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyHMKHMSLJWLEDOP-IAGOWNOFSA-N
MW292.42 g/mol
LogP0.96
Rot. Bonds7

About 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol

2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol (PubChem CID 70718459) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol
PubChem CID70718459
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCc1ccccc1CN1C[C@@H](CN(C)CCO)[C@@H](CO)C1
InChIInChI=1S/C17H28N2O2/c1-14-5-3-4-6-15(14)10-19-11-16(17(12-19)13-21)9-18(2)7-8-20/h3-6,16-17,20-21H,7-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyHMKHMSLJWLEDOP-IAGOWNOFSA-N
XLogP0.96
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol (CID 70718459) is 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol is Cc1ccccc1CN1C[C@@H](CN(C)CCO)[C@@H](CO)C1.
What is the InChIKey of 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol?
The InChIKey is HMKHMSLJWLEDOP-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-14-5-3-4-6-15(14)10-19-11-16(17(12-19)13-21)9-18(2)7-8-20/h3-6,16-17,20-21H,7-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol?
2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol has a molecular weight of 292.42 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70718459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).