2-amino-4-(oxan-4-ylmethoxy)butanenitrile

C10H18N2O2 — CID 63055278

IUPAC2-amino-4-(oxan-4-ylmethoxy)butanenitrile
SMILESN#CC(N)CCOCC1CCOCC1
InChIInChI=1S/C10H18N2O2/c11-7-10(12)3-6-14-8-9-1-4-13-5-2-9/h9-10H,1-6,8,12H2
InChIKeyNFPCLGFSOFHSLD-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.67
Rot. Bonds5

About 2-amino-4-(oxan-4-ylmethoxy)butanenitrile

2-amino-4-(oxan-4-ylmethoxy)butanenitrile (PubChem CID 63055278) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-amino-4-(oxan-4-ylmethoxy)butanenitrile.

Molecular Properties

Compound Name2-amino-4-(oxan-4-ylmethoxy)butanenitrile
PubChem CID63055278
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-amino-4-(oxan-4-ylmethoxy)butanenitrile
SMILESN#CC(N)CCOCC1CCOCC1
InChIInChI=1S/C10H18N2O2/c11-7-10(12)3-6-14-8-9-1-4-13-5-2-9/h9-10H,1-6,8,12H2
InChIKeyNFPCLGFSOFHSLD-UHFFFAOYSA-N
XLogP0.67
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-(oxan-4-ylmethoxy)butanenitrile 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-amino-4-(oxan-4-yloxy)butanenitrile
CID 63055086
2-(cyclopropylamino)-4-(oxan-4-ylmethoxy)butanenitrile
CID 63054921
6-(oxan-4-ylmethoxy)hexan-2-amine
CID 62382428
4-(oxolan-3-ylmethoxy)-2-(propan-2-ylamino)butanenitrile
CID 63055439
(2S)-2-amino-3-(oxan-4-yloxy)propanenitrile
CID 94047569
2-(cyclopropylamino)-3-(oxan-4-ylmethoxy)propanenitrile
CID 62383789
3-amino-4-(oxan-4-ylmethoxy)butan-1-ol
CID 64897932
4-(5-chloropentoxymethyl)oxane
CID 62382987
2-amino-4-(3-methoxypropoxy)butanenitrile
CID 63028773
4-(chloromethoxymethyl)oxane
CID 79530199
2-amino-3-(oxan-4-ylmethoxy)propanamide
CID 62384328
2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile
CID 82789680

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(oxan-4-ylmethoxy)butanenitrile?
The IUPAC name of 2-amino-4-(oxan-4-ylmethoxy)butanenitrile (CID 63055278) is 2-amino-4-(oxan-4-ylmethoxy)butanenitrile.
What is the SMILES notation for 2-amino-4-(oxan-4-ylmethoxy)butanenitrile?
The canonical SMILES for 2-amino-4-(oxan-4-ylmethoxy)butanenitrile is N#CC(N)CCOCC1CCOCC1.
What is the InChIKey of 2-amino-4-(oxan-4-ylmethoxy)butanenitrile?
The InChIKey is NFPCLGFSOFHSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c11-7-10(12)3-6-14-8-9-1-4-13-5-2-9/h9-10H,1-6,8,12H2.
What are the key properties of 2-amino-4-(oxan-4-ylmethoxy)butanenitrile?
2-amino-4-(oxan-4-ylmethoxy)butanenitrile has a molecular weight of 198.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(oxan-4-ylmethoxy)butanenitrile is sourced from PubChem (CID 63055278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).