2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine

C18H35N3O2 — CID 145402986

IUPAC2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine
SMILESCC1(C)CC(C#N)(N2CCCC2)CCO1.CNCCOC(C)C
InChIInChI=1S/C12H20N2O.C6H15NO/c1-11(2)9-12(10-13,5-8-15-11)14-6-3-4-7-14;1-6(2)8-5-4-7-3/h3-9H2,1-2H3;6-7H,4-5H2,1-3H3
InChIKeyHMCOTFGGVCEWGF-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.56
Rot. Bonds5

About 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine

2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine (PubChem CID 145402986) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine.

Molecular Properties

Compound Name2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine
PubChem CID145402986
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine
SMILESCC1(C)CC(C#N)(N2CCCC2)CCO1.CNCCOC(C)C
InChIInChI=1S/C12H20N2O.C6H15NO/c1-11(2)9-12(10-13,5-8-15-11)14-6-3-4-7-14;1-6(2)8-5-4-7-3/h3-9H2,1-2H3;6-7H,4-5H2,1-3H3
InChIKeyHMCOTFGGVCEWGF-UHFFFAOYSA-N
XLogP2.56
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine 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

2,2-dimethyl-4-[(3R)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile
CID 132158165
2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile
CID 132158326
2,2-Dimethyl-4-[3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile
CID 139368763
2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxane-4-carbonitrile;sulfane
CID 157113002
(4S)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile
CID 7127102
(4R)-2,2-dimethyl-4-morpholin-4-ium-4-yloxane-4-carbonitrile
CID 7127104
2-Methyl-5-[methyl(oxan-2-ylmethyl)amino]-2-(propylamino)pentanenitrile
CID 61907053
2-(Ethylamino)-2-methyl-6-[methyl(oxan-2-ylmethyl)amino]hexanenitrile
CID 61907271
2-Methyl-6-[methyl(oxan-2-ylmethyl)amino]-2-(propylamino)hexanenitrile
CID 61907483
2-Methyl-6-[methyl(oxan-2-ylmethyl)amino]-2-(propan-2-ylamino)hexanenitrile
CID 61907484
2-Methyl-4-(oxolan-2-ylmethylamino)oxane-4-carbonitrile
CID 64107466
2,2-Dimethyl-4-(oxolan-2-ylmethylamino)oxane-4-carbonitrile
CID 64107467

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine?
The IUPAC name of 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine (CID 145402986) is 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine.
What is the SMILES notation for 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine?
The canonical SMILES for 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine is CC1(C)CC(C#N)(N2CCCC2)CCO1.CNCCOC(C)C.
What is the InChIKey of 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine?
The InChIKey is HMCOTFGGVCEWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.C6H15NO/c1-11(2)9-12(10-13,5-8-15-11)14-6-3-4-7-14;1-6(2)8-5-4-7-3/h3-9H2,1-2H3;6-7H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine?
2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine has a molecular weight of 325.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-pyrrolidin-1-yloxane-4-carbonitrile;N-methyl-2-propan-2-yloxyethanamine is sourced from PubChem (CID 145402986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).