2-(1-amino-3-methylbutylidene)propanedinitrile

C8H11N3 — CID 21426765

IUPAC2-(1-amino-3-methylbutylidene)propanedinitrile
SMILESCC(C)CC(N)=C(C#N)C#N
InChIInChI=1S/C8H11N3/c1-6(2)3-8(11)7(4-9)5-10/h6H,3,11H2,1-2H3
InChIKeySYCWAMQOTBGPGU-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.29
Rot. Bonds2

About 2-(1-amino-3-methylbutylidene)propanedinitrile

2-(1-amino-3-methylbutylidene)propanedinitrile (PubChem CID 21426765) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 2-(1-amino-3-methylbutylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-amino-3-methylbutylidene)propanedinitrile
PubChem CID21426765
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name2-(1-amino-3-methylbutylidene)propanedinitrile
SMILESCC(C)CC(N)=C(C#N)C#N
InChIInChI=1S/C8H11N3/c1-6(2)3-8(11)7(4-9)5-10/h6H,3,11H2,1-2H3
InChIKeySYCWAMQOTBGPGU-UHFFFAOYSA-N
XLogP1.29
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylbutylidene)propanedinitrile?
The IUPAC name of 2-(1-amino-3-methylbutylidene)propanedinitrile (CID 21426765) is 2-(1-amino-3-methylbutylidene)propanedinitrile.
What is the SMILES notation for 2-(1-amino-3-methylbutylidene)propanedinitrile?
The canonical SMILES for 2-(1-amino-3-methylbutylidene)propanedinitrile is CC(C)CC(N)=C(C#N)C#N.
What is the InChIKey of 2-(1-amino-3-methylbutylidene)propanedinitrile?
The InChIKey is SYCWAMQOTBGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-6(2)3-8(11)7(4-9)5-10/h6H,3,11H2,1-2H3.
What are the key properties of 2-(1-amino-3-methylbutylidene)propanedinitrile?
2-(1-amino-3-methylbutylidene)propanedinitrile has a molecular weight of 149.20 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylbutylidene)propanedinitrile is sourced from PubChem (CID 21426765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).