4-[methyl(oxan-4-yl)amino]butanenitrile

C10H18N2O — CID 43611150

IUPAC4-[methyl(oxan-4-yl)amino]butanenitrile
SMILESCN(CCCC#N)C1CCOCC1
InChIInChI=1S/C10H18N2O/c1-12(7-3-2-6-11)10-4-8-13-9-5-10/h10H,2-5,7-9H2,1H3
InChIKeyUHZKLPSLEHVYLA-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.40
Rot. Bonds4

About 4-[methyl(oxan-4-yl)amino]butanenitrile

4-[methyl(oxan-4-yl)amino]butanenitrile (PubChem CID 43611150) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-[methyl(oxan-4-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl(oxan-4-yl)amino]butanenitrile
PubChem CID43611150
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name4-[methyl(oxan-4-yl)amino]butanenitrile
SMILESCN(CCCC#N)C1CCOCC1
InChIInChI=1S/C10H18N2O/c1-12(7-3-2-6-11)10-4-8-13-9-5-10/h10H,2-5,7-9H2,1H3
InChIKeyUHZKLPSLEHVYLA-UHFFFAOYSA-N
XLogP1.40
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxan-4-yl)amino]butanenitrile?
The IUPAC name of 4-[methyl(oxan-4-yl)amino]butanenitrile (CID 43611150) is 4-[methyl(oxan-4-yl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl(oxan-4-yl)amino]butanenitrile?
The canonical SMILES for 4-[methyl(oxan-4-yl)amino]butanenitrile is CN(CCCC#N)C1CCOCC1.
What is the InChIKey of 4-[methyl(oxan-4-yl)amino]butanenitrile?
The InChIKey is UHZKLPSLEHVYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-12(7-3-2-6-11)10-4-8-13-9-5-10/h10H,2-5,7-9H2,1H3.
What are the key properties of 4-[methyl(oxan-4-yl)amino]butanenitrile?
4-[methyl(oxan-4-yl)amino]butanenitrile has a molecular weight of 182.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(oxan-4-yl)amino]butanenitrile is sourced from PubChem (CID 43611150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).