4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile

C12H15N3 — CID 62381178

IUPAC4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
SMILESCc1ccc(C#N)c(NC2CCNC2)c1
InChIInChI=1S/C12H15N3/c1-9-2-3-10(7-13)12(6-9)15-11-4-5-14-8-11/h2-3,6,11,14-15H,4-5,8H2,1H3
InChIKeyHPQKCEDSQWMHHR-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.64
Rot. Bonds2

About 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile

4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile (PubChem CID 62381178) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
PubChem CID62381178
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
SMILESCc1ccc(C#N)c(NC2CCNC2)c1
InChIInChI=1S/C12H15N3/c1-9-2-3-10(7-13)12(6-9)15-11-4-5-14-8-11/h2-3,6,11,14-15H,4-5,8H2,1H3
InChIKeyHPQKCEDSQWMHHR-UHFFFAOYSA-N
XLogP1.64
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile?
The IUPAC name of 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile (CID 62381178) is 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile.
What is the SMILES notation for 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile?
The canonical SMILES for 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile is Cc1ccc(C#N)c(NC2CCNC2)c1.
What is the InChIKey of 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile?
The InChIKey is HPQKCEDSQWMHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-9-2-3-10(7-13)12(6-9)15-11-4-5-14-8-11/h2-3,6,11,14-15H,4-5,8H2,1H3.
What are the key properties of 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile?
4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile is sourced from PubChem (CID 62381178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).