2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile

C17H25N3O — CID 65336360

IUPAC2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile
SMILESCNCC1CCN(C(C)C)C1c1ccc(OC)c(C#N)c1
InChIInChI=1S/C17H25N3O/c1-12(2)20-8-7-14(11-19-3)17(20)13-5-6-16(21-4)15(9-13)10-18/h5-6,9,12,14,17,19H,7-8,11H2,1-4H3
InChIKeyKCFLTLAJFSINOO-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.56
Rot. Bonds5

About 2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile

2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile (PubChem CID 65336360) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile
PubChem CID65336360
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile
SMILESCNCC1CCN(C(C)C)C1c1ccc(OC)c(C#N)c1
InChIInChI=1S/C17H25N3O/c1-12(2)20-8-7-14(11-19-3)17(20)13-5-6-16(21-4)15(9-13)10-18/h5-6,9,12,14,17,19H,7-8,11H2,1-4H3
InChIKeyKCFLTLAJFSINOO-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

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Related Compounds

2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile
CID 65336556
2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile
CID 65336216
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
CID 65341186
5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile
CID 65336214
1-[2-(2-chloro-6-methoxyphenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 104818691
[2-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylpyrrolidin-3-yl]methanamine
CID 65101265
1-[2-(3-chloro-4-methylphenyl)-1-propan-2-ylpiperidin-3-yl]-N-methylmethanamine
CID 106818565
5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile
CID 81358653
1-[2-(3-bromofuran-2-yl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 106889418
2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162
1-[2-(3-chloro-4-methoxyphenyl)-1-cyclopropylpiperidin-3-yl]-N-methylmethanamine
CID 65021410
1-[2-(3-chloro-4-methoxyphenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
CID 65021313

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile?
The IUPAC name of 2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile (CID 65336360) is 2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile is CNCC1CCN(C(C)C)C1c1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile?
The InChIKey is KCFLTLAJFSINOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12(2)20-8-7-14(11-19-3)17(20)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-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile?
2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-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-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 65336360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).