2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile

C17H25N3O — CID 65336216

IUPAC2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile
SMILESCOc1ccc(C2C(CNC(C)C)CCN2C)cc1C#N
InChIInChI=1S/C17H25N3O/c1-12(2)19-11-14-7-8-20(3)17(14)13-5-6-16(21-4)15(9-13)10-18/h5-6,9,12,14,17,19H,7-8,11H2,1-4H3
InChIKeyYYJBTUUOFAKVRB-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.56
Rot. Bonds5

About 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile

2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile (PubChem CID 65336216) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile
PubChem CID65336216
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile
SMILESCOc1ccc(C2C(CNC(C)C)CCN2C)cc1C#N
InChIInChI=1S/C17H25N3O/c1-12(2)19-11-14-7-8-20(3)17(14)13-5-6-16(21-4)15(9-13)10-18/h5-6,9,12,14,17,19H,7-8,11H2,1-4H3
InChIKeyYYJBTUUOFAKVRB-UHFFFAOYSA-N
XLogP2.56
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile (CID 65336216) is 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile is COc1ccc(C2C(CNC(C)C)CCN2C)cc1C#N.
What is the InChIKey of 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile?
The InChIKey is YYJBTUUOFAKVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12(2)19-11-14-7-8-20(3)17(14)13-5-6-16(21-4)15(9-13)10-18/h5-6,9,12,14,17,19H,7-8,11H2,1-4H3.
What are the key properties of 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile?
2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 65336216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).