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

C32H62N8O5 — CID 160527686

IUPAC4-(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
SMILESC.CC1CN(C)CC1O.CCC1CN(C)CC1=O.CN1CC(=O)C(C#N)C1.CN1CC(O)C(C#N)C1.CN1CC(O)C(CN)C1
InChIInChI=1S/C7H13NO.C6H14N2O.C6H10N2O.C6H8N2O.C6H13NO.CH4/c1-3-6-4-8(2)5-7(6)9;3*1-8-3-5(2-7)6(9)4-8;1-5-3-7(2)4-6(5)8;/h6H,3-5H2,1-2H3;5-6,9H,2-4,7H2,1H3;5-6,9H,3-4H2,1H3;5H,3-4H2,1H3;5-6,8H,3-4H2,1-2H3;1H4
InChIKeyQVCWNTSAVYWQHJ-UHFFFAOYSA-N
MW638.90 g/mol
LogP-0.97
Rot. Bonds2

About 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

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 (PubChem CID 160527686) has the molecular formula C32H62N8O5 and a molecular weight of 638.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID160527686
Molecular FormulaC32H62N8O5
Molecular Weight638.90 g/mol
Exact Mass638.48
IUPAC Name4-(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
SMILESC.CC1CN(C)CC1O.CCC1CN(C)CC1=O.CN1CC(=O)C(C#N)C1.CN1CC(O)C(C#N)C1.CN1CC(O)C(CN)C1
InChIInChI=1S/C7H13NO.C6H14N2O.C6H10N2O.C6H8N2O.C6H13NO.CH4/c1-3-6-4-8(2)5-7(6)9;3*1-8-3-5(2-7)6(9)4-8;1-5-3-7(2)4-6(5)8;/h6H,3-5H2,1-2H3;5-6,9H,2-4,7H2,1H3;5-6,9H,3-4H2,1H3;5H,3-4H2,1H3;5-6,8H,3-4H2,1-2H3;1H4
InChIKeyQVCWNTSAVYWQHJ-UHFFFAOYSA-N
XLogP-0.97
TPSA184.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC1CN(C)CC1O.CCC1CN(C)CC1=O.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-ethyl-1-methylpyrrolidin-3-one;4-hydroxy-1-methylpyrrolidine-3-carbonitrile;methane;1-methyl-4-oxopyrrolidine-3-carbonitrile?
The InChIKey is QVCWNTSAVYWQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C6H14N2O.C6H10N2O.C6H8N2O.C6H13NO.CH4/c1-3-6-4-8(2)5-7(6)9;3*1-8-3-5(2-7)6(9)4-8;1-5-3-7(2)4-6(5)8;/h6H,3-5H2,1-2H3;5-6,9H,2-4,7H2,1H3;5-6,9H,3-4H2,1H3;5H,3-4H2,1H3;5-6,8H,3-4H2,1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 638.90 g/mol, XLogP of -0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160527686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).