4-(oxolan-3-ylmethylamino)butanenitrile

C9H16N2O — CID 61040172

IUPAC4-(oxolan-3-ylmethylamino)butanenitrile
SMILESN#CCCCNCC1CCOC1
InChIInChI=1S/C9H16N2O/c10-4-1-2-5-11-7-9-3-6-12-8-9/h9,11H,1-3,5-8H2
InChIKeyINJNTCRNTSGMEK-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.92
Rot. Bonds5

About 4-(oxolan-3-ylmethylamino)butanenitrile

4-(oxolan-3-ylmethylamino)butanenitrile (PubChem CID 61040172) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(oxolan-3-ylmethylamino)butanenitrile.

Molecular Properties

Compound Name4-(oxolan-3-ylmethylamino)butanenitrile
PubChem CID61040172
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-(oxolan-3-ylmethylamino)butanenitrile
SMILESN#CCCCNCC1CCOC1
InChIInChI=1S/C9H16N2O/c10-4-1-2-5-11-7-9-3-6-12-8-9/h9,11H,1-3,5-8H2
InChIKeyINJNTCRNTSGMEK-UHFFFAOYSA-N
XLogP0.92
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(oxolan-3-ylmethylamino)propanenitrile
CID 43207692
2,2-dimethyl-5-(oxolan-3-ylmethylamino)pentanenitrile
CID 65253924
3-cyclopentyl-N-(oxolan-3-ylmethyl)propan-1-amine
CID 115887250
4-(oxolan-3-ylmethylamino)butanoic acid
CID 60782844
3-methoxy-N-(oxolan-3-ylmethyl)propan-1-amine
CID 43205123
N-(oxolan-3-ylmethyl)propan-1-amine
CID 22355248
N-(oxolan-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 62560137
3-ethylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine
CID 65092724
2-methoxy-N-(oxolan-3-ylmethyl)ethanamine
CID 43190181
2-methyl-4-(oxolan-3-ylmethylamino)butan-2-ol
CID 79360440
3-fluoro-N-(oxan-3-ylmethyl)propan-1-amine
CID 81105564
N-(oxan-3-ylmethyl)butan-1-amine
CID 61020591

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-ylmethylamino)butanenitrile?
The IUPAC name of 4-(oxolan-3-ylmethylamino)butanenitrile (CID 61040172) is 4-(oxolan-3-ylmethylamino)butanenitrile.
What is the SMILES notation for 4-(oxolan-3-ylmethylamino)butanenitrile?
The canonical SMILES for 4-(oxolan-3-ylmethylamino)butanenitrile is N#CCCCNCC1CCOC1.
What is the InChIKey of 4-(oxolan-3-ylmethylamino)butanenitrile?
The InChIKey is INJNTCRNTSGMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c10-4-1-2-5-11-7-9-3-6-12-8-9/h9,11H,1-3,5-8H2.
What are the key properties of 4-(oxolan-3-ylmethylamino)butanenitrile?
4-(oxolan-3-ylmethylamino)butanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylmethylamino)butanenitrile is sourced from PubChem (CID 61040172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).