[(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol

C13H20N2O — CID 59026195

IUPAC[(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol
SMILESNC[C@H]1CN(Cc2ccccc2)C[C@H]1CO
InChIInChI=1S/C13H20N2O/c14-6-12-8-15(9-13(12)10-16)7-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10,14H2/t12-,13-/m0/s1
InChIKeyOFPQIDDCFKSVLU-STQMWFEESA-N
MW220.32 g/mol
LogP0.69
Rot. Bonds4

About [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol

[(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol (PubChem CID 59026195) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol
PubChem CID59026195
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name[(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol
SMILESNC[C@H]1CN(Cc2ccccc2)C[C@H]1CO
InChIInChI=1S/C13H20N2O/c14-6-12-8-15(9-13(12)10-16)7-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10,14H2/t12-,13-/m0/s1
InChIKeyOFPQIDDCFKSVLU-STQMWFEESA-N
XLogP0.69
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol (CID 59026195) is [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol is NC[C@H]1CN(Cc2ccccc2)C[C@H]1CO.
What is the InChIKey of [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol?
The InChIKey is OFPQIDDCFKSVLU-STQMWFEESA-N. The full InChI is InChI=1S/C13H20N2O/c14-6-12-8-15(9-13(12)10-16)7-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10,14H2/t12-,13-/m0/s1.
What are the key properties of [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol?
[(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol has a molecular weight of 220.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 59026195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).