4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile

C24H45N7O4 — CID 91499176

IUPAC4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile
SMILESCC1CN(C)CC1O.CN1CC(=O)C(C#N)C1.CN1CC(O)C(C#N)C1.CN1CC(O)C(CN)C1
InChIInChI=1S/C6H14N2O.C6H10N2O.C6H8N2O.C6H13NO/c3*1-8-3-5(2-7)6(9)4-8;1-5-3-7(2)4-6(5)8/h5-6,9H,2-4,7H2,1H3;5-6,9H,3-4H2,1H3;5H,3-4H2,1H3;5-6,8H,3-4H2,1-2H3
InChIKeyFZINMYQIMGAPKZ-UHFFFAOYSA-N
MW495.67 g/mol
LogP-2.13
Rot. Bonds1

About 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile

4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile (PubChem CID 91499176) has the molecular formula C24H45N7O4 and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile
PubChem CID91499176
Molecular FormulaC24H45N7O4
Molecular Weight495.67 g/mol
Exact Mass495.35
IUPAC Name4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile
SMILESCC1CN(C)CC1O.CN1CC(=O)C(C#N)C1.CN1CC(O)C(C#N)C1.CN1CC(O)C(CN)C1
InChIInChI=1S/C6H14N2O.C6H10N2O.C6H8N2O.C6H13NO/c3*1-8-3-5(2-7)6(9)4-8;1-5-3-7(2)4-6(5)8/h5-6,9H,2-4,7H2,1H3;5-6,9H,3-4H2,1H3;5H,3-4H2,1H3;5-6,8H,3-4H2,1-2H3
InChIKeyFZINMYQIMGAPKZ-UHFFFAOYSA-N
XLogP-2.13
TPSA164.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

4-(Aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-ethyl-1-methylpyrrolidin-3-one;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;methane;1-methyl-4-oxopyrrolidine-3-carbonitrile
CID 160527686

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile (CID 91499176) is 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile is CC1CN(C)CC1O.CN1CC(=O)C(C#N)C1.CN1CC(O)C(C#N)C1.CN1CC(O)C(CN)C1.
What is the InChIKey of 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile?
The InChIKey is FZINMYQIMGAPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O.C6H10N2O.C6H8N2O.C6H13NO/c3*1-8-3-5(2-7)6(9)4-8;1-5-3-7(2)4-6(5)8/h5-6,9H,2-4,7H2,1H3;5-6,9H,3-4H2,1H3;5H,3-4H2,1H3;5-6,8H,3-4H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile?
4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile has a molecular weight of 495.67 g/mol, XLogP of -2.13, 1 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-methylpyrrolidin-3-ol;1,4-dimethylpyrrolidin-3-ol;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;1-methyl-4-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 91499176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).