2-(methylamino)-4-(2-methylpentoxy)butanenitrile

C11H22N2O — CID 103284829

IUPAC2-(methylamino)-4-(2-methylpentoxy)butanenitrile
SMILESCCCC(C)COCCC(C#N)NC
InChIInChI=1S/C11H22N2O/c1-4-5-10(2)9-14-7-6-11(8-12)13-3/h10-11,13H,4-7,9H2,1-3H3
InChIKeyJXGPZNIAUYOFBT-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.94
Rot. Bonds8

About 2-(methylamino)-4-(2-methylpentoxy)butanenitrile

2-(methylamino)-4-(2-methylpentoxy)butanenitrile (PubChem CID 103284829) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(methylamino)-4-(2-methylpentoxy)butanenitrile.

Molecular Properties

Compound Name2-(methylamino)-4-(2-methylpentoxy)butanenitrile
PubChem CID103284829
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name2-(methylamino)-4-(2-methylpentoxy)butanenitrile
SMILESCCCC(C)COCCC(C#N)NC
InChIInChI=1S/C11H22N2O/c1-4-5-10(2)9-14-7-6-11(8-12)13-3/h10-11,13H,4-7,9H2,1-3H3
InChIKeyJXGPZNIAUYOFBT-UHFFFAOYSA-N
XLogP1.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.94
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

5-(2-methylpentoxy)pentanenitrile
CID 103283756
4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
CID 106448768
methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate
CID 103284997
N-[2-(2-methylpentoxy)ethyl]pentan-3-amine
CID 103285771
2-amino-2-methyl-5-(2-methylpentoxy)pentanenitrile
CID 103284783
2-(2-methylpentoxy)ethanamine
CID 62343431
2-methyl-6-(2-methylpentoxy)-2-(propan-2-ylamino)hexanenitrile
CID 103284790
5-methyl-2-(methylamino)hexanenitrile
CID 131187113
2-(2-methylpentoxy)ethoxysilane
CID 123408825
N-[2-(2-methylpentoxy)ethyl]butan-1-amine
CID 103285806
4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
4-pentoxy-2-(propan-2-ylamino)butanenitrile
CID 63029610

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(2-methylpentoxy)butanenitrile?
The IUPAC name of 2-(methylamino)-4-(2-methylpentoxy)butanenitrile (CID 103284829) is 2-(methylamino)-4-(2-methylpentoxy)butanenitrile.
What is the SMILES notation for 2-(methylamino)-4-(2-methylpentoxy)butanenitrile?
The canonical SMILES for 2-(methylamino)-4-(2-methylpentoxy)butanenitrile is CCCC(C)COCCC(C#N)NC.
What is the InChIKey of 2-(methylamino)-4-(2-methylpentoxy)butanenitrile?
The InChIKey is JXGPZNIAUYOFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-4-5-10(2)9-14-7-6-11(8-12)13-3/h10-11,13H,4-7,9H2,1-3H3.
What are the key properties of 2-(methylamino)-4-(2-methylpentoxy)butanenitrile?
2-(methylamino)-4-(2-methylpentoxy)butanenitrile has a molecular weight of 198.31 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(2-methylpentoxy)butanenitrile is sourced from PubChem (CID 103284829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).