4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile

C13H17N3O — CID 106792748

IUPAC4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2CCC(N)C2)ccc1C#N
InChIInChI=1S/C13H17N3O/c1-17-13-6-10(2-3-11(13)7-14)8-16-5-4-12(15)9-16/h2-3,6,12H,4-5,8-9,15H2,1H3
InChIKeyDBFNINDRPCIBRJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.10
Rot. Bonds3

About 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile

4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 106792748) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID106792748
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2CCC(N)C2)ccc1C#N
InChIInChI=1S/C13H17N3O/c1-17-13-6-10(2-3-11(13)7-14)8-16-5-4-12(15)9-16/h2-3,6,12H,4-5,8-9,15H2,1H3
InChIKeyDBFNINDRPCIBRJ-UHFFFAOYSA-N
XLogP1.10
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792832
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788214
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 120836214
2-methoxy-4-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 106792751
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788298
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-methoxybenzonitrile
CID 106788312
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106792785

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile (CID 106792748) is 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile is COc1cc(CN2CCC(N)C2)ccc1C#N.
What is the InChIKey of 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is DBFNINDRPCIBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-13-6-10(2-3-11(13)7-14)8-16-5-4-12(15)9-16/h2-3,6,12H,4-5,8-9,15H2,1H3.
What are the key properties of 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile?
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106792748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).