4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile

C15H21N3 — CID 62104291

IUPAC4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile
SMILESCc1ccc(C#N)cc1NC1CCN(C(C)C)C1
InChIInChI=1S/C15H21N3/c1-11(2)18-7-6-14(10-18)17-15-8-13(9-16)5-4-12(15)3/h4-5,8,11,14,17H,6-7,10H2,1-3H3
InChIKeyXFZADKCVSGZILN-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.76
Rot. Bonds3

About 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile

4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 62104291) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID62104291
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile
SMILESCc1ccc(C#N)cc1NC1CCN(C(C)C)C1
InChIInChI=1S/C15H21N3/c1-11(2)18-7-6-14(10-18)17-15-8-13(9-16)5-4-12(15)3/h4-5,8,11,14,17H,6-7,10H2,1-3H3
InChIKeyXFZADKCVSGZILN-UHFFFAOYSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile (CID 62104291) is 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile is Cc1ccc(C#N)cc1NC1CCN(C(C)C)C1.
What is the InChIKey of 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is XFZADKCVSGZILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11(2)18-7-6-14(10-18)17-15-8-13(9-16)5-4-12(15)3/h4-5,8,11,14,17H,6-7,10H2,1-3H3.
What are the key properties of 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile?
4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 62104291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).