2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile

C16H22N4O — CID 102624315

IUPAC2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile
SMILESN#CCc1cc(N2CCC(N3CCOCC3)C2)ccc1N
InChIInChI=1S/C16H22N4O/c17-5-3-13-11-14(1-2-16(13)18)20-6-4-15(12-20)19-7-9-21-10-8-19/h1-2,11,15H,3-4,6-10,12,18H2
InChIKeyDQBDLLQMXXXXNR-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.25
Rot. Bonds3

About 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile

2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile (PubChem CID 102624315) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile
PubChem CID102624315
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile
SMILESN#CCc1cc(N2CCC(N3CCOCC3)C2)ccc1N
InChIInChI=1S/C16H22N4O/c17-5-3-13-11-14(1-2-16(13)18)20-6-4-15(12-20)19-7-9-21-10-8-19/h1-2,11,15H,3-4,6-10,12,18H2
InChIKeyDQBDLLQMXXXXNR-UHFFFAOYSA-N
XLogP1.25
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile (CID 102624315) is 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile is N#CCc1cc(N2CCC(N3CCOCC3)C2)ccc1N.
What is the InChIKey of 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile?
The InChIKey is DQBDLLQMXXXXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-5-3-13-11-14(1-2-16(13)18)20-6-4-15(12-20)19-7-9-21-10-8-19/h1-2,11,15H,3-4,6-10,12,18H2.
What are the key properties of 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile?
2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile has a molecular weight of 286.38 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 102624315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).