3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile

C12H23N3O — CID 103537784

IUPAC3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCOC1CCN(CC(C)(C#N)NC(C)C)C1
InChIInChI=1S/C12H23N3O/c1-10(2)14-12(3,8-13)9-15-6-5-11(7-15)16-4/h10-11,14H,5-7,9H2,1-4H3
InChIKeyQIELDGHGLZLMIK-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.99
Rot. Bonds5

About 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile

3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 103537784) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile
PubChem CID103537784
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCOC1CCN(CC(C)(C#N)NC(C)C)C1
InChIInChI=1S/C12H23N3O/c1-10(2)14-12(3,8-13)9-15-6-5-11(7-15)16-4/h10-11,14H,5-7,9H2,1-4H3
InChIKeyQIELDGHGLZLMIK-UHFFFAOYSA-N
XLogP0.99
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 106588528
4-(4-methoxypiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64727272
2-methyl-2-(propan-2-ylamino)-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62206650
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(propan-2-ylamino)propanenitrile
CID 81198661
2-cyclopropyl-3-(4-methoxypiperidin-1-yl)-2-(propan-2-ylamino)propanenitrile
CID 63912431
2-(cyclopropylamino)-6-(3-methoxypyrrolidin-1-yl)-2-methylhexanenitrile
CID 103537820
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 102727949
3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropan-1-ol
CID 103539225
3-cyclobutyloxy-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62141602
2-(ethylamino)-3-(3-methoxypyrrolidin-1-yl)-2-phenylpropanenitrile
CID 103537792
2-ethyl-5-(3-methoxypyrrolidin-1-yl)-2-(propan-2-ylamino)pentan-1-ol
CID 106809954
2-[(3-methoxypyrrolidin-1-yl)methyl]-2-methyl-N-(2-methylpropyl)pentan-1-amine
CID 103539012

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile (CID 103537784) is 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile is COC1CCN(CC(C)(C#N)NC(C)C)C1.
What is the InChIKey of 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is QIELDGHGLZLMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-10(2)14-12(3,8-13)9-15-6-5-11(7-15)16-4/h10-11,14H,5-7,9H2,1-4H3.
What are the key properties of 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile?
3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 225.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 103537784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).