3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile

C13H17N3O — CID 117013000

IUPAC3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile
SMILESCOc1ccc(C)cc1N1CCC(N)(C#N)C1
InChIInChI=1S/C13H17N3O/c1-10-3-4-12(17-2)11(7-10)16-6-5-13(15,8-14)9-16/h3-4,7H,5-6,9,15H2,1-2H3
InChIKeyKSHSVJHJAODJFG-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.43
Rot. Bonds2

About 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile

3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile (PubChem CID 117013000) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile
PubChem CID117013000
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile
SMILESCOc1ccc(C)cc1N1CCC(N)(C#N)C1
InChIInChI=1S/C13H17N3O/c1-10-3-4-12(17-2)11(7-10)16-6-5-13(15,8-14)9-16/h3-4,7H,5-6,9,15H2,1-2H3
InChIKeyKSHSVJHJAODJFG-UHFFFAOYSA-N
XLogP1.43
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(aminomethyl)-1-(2-methoxy-5-methylphenyl)piperidin-4-ol
CID 82297536
1-(2-methoxy-5-methylphenyl)-3,3-dimethylpiperazine
CID 64926759
1-(2-methoxy-5-methylphenyl)-4,4-dimethylpiperidin-3-one
CID 117025206
1-(2-methoxy-5-methylphenyl)-4-methylpiperidine-4-carboxylic acid
CID 117011695
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370
1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
CID 117017225
4-amino-1-(3,4-dimethylphenyl)piperidine-4-carbonitrile
CID 117013054
4-(2-methoxy-5-methylphenyl)piperazine-2,6-dione
CID 55236738
1-(2-methoxy-5-methylphenyl)cyclopropane-1-carbonitrile
CID 43119027
2-[1-(2-methoxy-5-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile
CID 82084697
1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine
CID 117007621
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile (CID 117013000) is 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile is COc1ccc(C)cc1N1CCC(N)(C#N)C1.
What is the InChIKey of 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile?
The InChIKey is KSHSVJHJAODJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-3-4-12(17-2)11(7-10)16-6-5-13(15,8-14)9-16/h3-4,7H,5-6,9,15H2,1-2H3.
What are the key properties of 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile?
3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117013000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).