3-methyl-2-(2-methylpropylideneamino)butanenitrile

C9H16N2 — CID 573025

IUPAC3-methyl-2-(2-methylpropylideneamino)butanenitrile
SMILESCC(C)/C=N/C(C#N)C(C)C
InChIInChI=1S/C9H16N2/c1-7(2)6-11-9(5-10)8(3)4/h6-9H,1-4H3/b11-6+
InChIKeyFHPIYCXHVUFYLS-IZZDOVSWSA-N
MW152.24 g/mol
LogP2.26
Rot. Bonds3

About 3-methyl-2-(2-methylpropylideneamino)butanenitrile

3-methyl-2-(2-methylpropylideneamino)butanenitrile (PubChem CID 573025) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpropylideneamino)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(2-methylpropylideneamino)butanenitrile
PubChem CID573025
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-methyl-2-(2-methylpropylideneamino)butanenitrile
SMILESCC(C)/C=N/C(C#N)C(C)C
InChIInChI=1S/C9H16N2/c1-7(2)6-11-9(5-10)8(3)4/h6-9H,1-4H3/b11-6+
InChIKeyFHPIYCXHVUFYLS-IZZDOVSWSA-N
XLogP2.26
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylpropylideneamino)butanenitrile?
The IUPAC name of 3-methyl-2-(2-methylpropylideneamino)butanenitrile (CID 573025) is 3-methyl-2-(2-methylpropylideneamino)butanenitrile.
What is the SMILES notation for 3-methyl-2-(2-methylpropylideneamino)butanenitrile?
The canonical SMILES for 3-methyl-2-(2-methylpropylideneamino)butanenitrile is CC(C)/C=N/C(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-(2-methylpropylideneamino)butanenitrile?
The InChIKey is FHPIYCXHVUFYLS-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H16N2/c1-7(2)6-11-9(5-10)8(3)4/h6-9H,1-4H3/b11-6+.
What are the key properties of 3-methyl-2-(2-methylpropylideneamino)butanenitrile?
3-methyl-2-(2-methylpropylideneamino)butanenitrile has a molecular weight of 152.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpropylideneamino)butanenitrile is sourced from PubChem (CID 573025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).