2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile

C14H19N3O — CID 102624752

IUPAC2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile
SMILESN#CCc1cc(N2CCC(CCO)C2)ccc1N
InChIInChI=1S/C14H19N3O/c15-6-3-12-9-13(1-2-14(12)16)17-7-4-11(10-17)5-8-18/h1-2,9,11,18H,3-5,7-8,10,16H2
InChIKeyISKQLHSJDCOBFF-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.54
Rot. Bonds4

About 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile

2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile (PubChem CID 102624752) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile
PubChem CID102624752
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile
SMILESN#CCc1cc(N2CCC(CCO)C2)ccc1N
InChIInChI=1S/C14H19N3O/c15-6-3-12-9-13(1-2-14(12)16)17-7-4-11(10-17)5-8-18/h1-2,9,11,18H,3-5,7-8,10,16H2
InChIKeyISKQLHSJDCOBFF-UHFFFAOYSA-N
XLogP1.54
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile (CID 102624752) is 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile is N#CCc1cc(N2CCC(CCO)C2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile?
The InChIKey is ISKQLHSJDCOBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-6-3-12-9-13(1-2-14(12)16)17-7-4-11(10-17)5-8-18/h1-2,9,11,18H,3-5,7-8,10,16H2.
What are the key properties of 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile?
2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 102624752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).