3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile

C11H20N2O — CID 115248120

IUPAC3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile
SMILESCC(C)CCCNCC1(C#N)COC1
InChIInChI=1S/C11H20N2O/c1-10(2)4-3-5-13-7-11(6-12)8-14-9-11/h10,13H,3-5,7-9H2,1-2H3
InChIKeyLEDZZXRWMBBRDR-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.55
Rot. Bonds6

About 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile

3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile (PubChem CID 115248120) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile
PubChem CID115248120
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile
SMILESCC(C)CCCNCC1(C#N)COC1
InChIInChI=1S/C11H20N2O/c1-10(2)4-3-5-13-7-11(6-12)8-14-9-11/h10,13H,3-5,7-9H2,1-2H3
InChIKeyLEDZZXRWMBBRDR-UHFFFAOYSA-N
XLogP1.55
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methylpentylamino)methyl]oxetane-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 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile (CID 115248120) is 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile is CC(C)CCCNCC1(C#N)COC1.
What is the InChIKey of 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile?
The InChIKey is LEDZZXRWMBBRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-10(2)4-3-5-13-7-11(6-12)8-14-9-11/h10,13H,3-5,7-9H2,1-2H3.
What are the key properties of 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile?
3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile has a molecular weight of 196.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpentylamino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).