4-[(methylideneamino)methylamino]butanenitrile

C6H11N3 — CID 163999683

IUPAC4-[(methylideneamino)methylamino]butanenitrile
SMILESC=NCNCCCC#N
InChIInChI=1S/C6H11N3/c1-8-6-9-5-3-2-4-7/h9H,1-3,5-6H2
InChIKeyUHWAERPIJLMPBN-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.54
Rot. Bonds5

About 4-[(methylideneamino)methylamino]butanenitrile

4-[(methylideneamino)methylamino]butanenitrile (PubChem CID 163999683) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-[(methylideneamino)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(methylideneamino)methylamino]butanenitrile
PubChem CID163999683
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name4-[(methylideneamino)methylamino]butanenitrile
SMILESC=NCNCCCC#N
InChIInChI=1S/C6H11N3/c1-8-6-9-5-3-2-4-7/h9H,1-3,5-6H2
InChIKeyUHWAERPIJLMPBN-UHFFFAOYSA-N
XLogP0.54
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(cyanomethylamino)butanenitrile
CID 91395805
4-(octylamino)butanenitrile
CID 78914352
4-[(3-methyl-2-propan-2-ylbutyl)amino]butanenitrile
CID 102905397
4-[2-[di(propan-2-yl)amino]ethylamino]butanenitrile
CID 28568679
3-(3-cyanopropylamino)propanamide
CID 43553561
3-(2-cyanoethylamino)propanenitrile
CID 160846337
henicosanedinitrile
CID 87345062
5-(3,3,3-trifluoropropylamino)pentanenitrile
CID 63226133
5-(2-methylsulfanylethylamino)pentanenitrile
CID 60695440
3-(hex-5-enylamino)propanenitrile
CID 101282809
3-[[3-hydroxy-4-[2-(methylideneamino)ethylamino]butyl]amino]propanenitrile
CID 54354851
4-[[4-(hydroxymethyl)phenyl]methylamino]butanenitrile
CID 107230942

Frequently Asked Questions

What is the IUPAC name of 4-[(methylideneamino)methylamino]butanenitrile?
The IUPAC name of 4-[(methylideneamino)methylamino]butanenitrile (CID 163999683) is 4-[(methylideneamino)methylamino]butanenitrile.
What is the SMILES notation for 4-[(methylideneamino)methylamino]butanenitrile?
The canonical SMILES for 4-[(methylideneamino)methylamino]butanenitrile is C=NCNCCCC#N.
What is the InChIKey of 4-[(methylideneamino)methylamino]butanenitrile?
The InChIKey is UHWAERPIJLMPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-8-6-9-5-3-2-4-7/h9H,1-3,5-6H2.
What are the key properties of 4-[(methylideneamino)methylamino]butanenitrile?
4-[(methylideneamino)methylamino]butanenitrile has a molecular weight of 125.17 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(methylideneamino)methylamino]butanenitrile is sourced from PubChem (CID 163999683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).