1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone

C13H18N2O — CID 86102359

IUPAC1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1(CN)c1ccccc1
InChIInChI=1S/C13H18N2O/c1-11(16)15-9-5-8-13(15,10-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-10,14H2,1H3
InChIKeyMOIITSCHOBBOCH-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.48
Rot. Bonds2

About 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone

1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone (PubChem CID 86102359) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone
PubChem CID86102359
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1(CN)c1ccccc1
InChIInChI=1S/C13H18N2O/c1-11(16)15-9-5-8-13(15,10-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-10,14H2,1H3
InChIKeyMOIITSCHOBBOCH-UHFFFAOYSA-N
XLogP1.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone (CID 86102359) is 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1(CN)c1ccccc1.
What is the InChIKey of 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is MOIITSCHOBBOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(16)15-9-5-8-13(15,10-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-10,14H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone?
1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 218.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86102359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).