5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile

C14H20N4 — CID 62885047

IUPAC5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)CC1CCCN1c1ccc(N)cc1C#N
InChIInChI=1S/C14H20N4/c1-17(2)10-13-4-3-7-18(13)14-6-5-12(16)8-11(14)9-15/h5-6,8,13H,3-4,7,10,16H2,1-2H3
InChIKeyXHWAJLYJLJWVTC-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.67
Rot. Bonds3

About 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile

5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 62885047) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
PubChem CID62885047
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)CC1CCCN1c1ccc(N)cc1C#N
InChIInChI=1S/C14H20N4/c1-17(2)10-13-4-3-7-18(13)14-6-5-12(16)8-11(14)9-15/h5-6,8,13H,3-4,7,10,16H2,1-2H3
InChIKeyXHWAJLYJLJWVTC-UHFFFAOYSA-N
XLogP1.67
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile (CID 62885047) is 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile is CN(C)CC1CCCN1c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is XHWAJLYJLJWVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-17(2)10-13-4-3-7-18(13)14-6-5-12(16)8-11(14)9-15/h5-6,8,13H,3-4,7,10,16H2,1-2H3.
What are the key properties of 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile?
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 62885047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).