1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

C19H31N3O — CID 70716254

IUPAC1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESNCCc1cccc(CN2CCC(O)(CN3CCCCC3)C2)c1
InChIInChI=1S/C19H31N3O/c20-9-7-17-5-4-6-18(13-17)14-22-12-8-19(23,16-22)15-21-10-2-1-3-11-21/h4-6,13,23H,1-3,7-12,14-16,20H2
InChIKeyTXVXUGHSNYOQTK-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.61
Rot. Bonds6

About 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 70716254) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
PubChem CID70716254
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESNCCc1cccc(CN2CCC(O)(CN3CCCCC3)C2)c1
InChIInChI=1S/C19H31N3O/c20-9-7-17-5-4-6-18(13-17)14-22-12-8-19(23,16-22)15-21-10-2-1-3-11-21/h4-6,13,23H,1-3,7-12,14-16,20H2
InChIKeyTXVXUGHSNYOQTK-UHFFFAOYSA-N
XLogP1.61
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (CID 70716254) is 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is NCCc1cccc(CN2CCC(O)(CN3CCCCC3)C2)c1.
What is the InChIKey of 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is TXVXUGHSNYOQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c20-9-7-17-5-4-6-18(13-17)14-22-12-8-19(23,16-22)15-21-10-2-1-3-11-21/h4-6,13,23H,1-3,7-12,14-16,20H2.
What are the key properties of 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 317.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-aminoethyl)phenyl]methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 70716254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).