1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone

C13H18N2O — CID 62062325

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESNCC1CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C13H18N2O/c14-9-12-6-7-15(10-12)13(16)8-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
InChIKeyQODHPVUEPSNBEA-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.04
Rot. Bonds3

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 62062325) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID62062325
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESNCC1CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C13H18N2O/c14-9-12-6-7-15(10-12)13(16)8-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
InChIKeyQODHPVUEPSNBEA-UHFFFAOYSA-N
XLogP1.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone (CID 62062325) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone is NCC1CCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is QODHPVUEPSNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-9-12-6-7-15(10-12)13(16)8-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 218.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 62062325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).