2-(2-amino-4-methylpentoxy)acetonitrile

C8H16N2O — CID 177282037

IUPAC2-(2-amino-4-methylpentoxy)acetonitrile
SMILESCC(C)CC(N)COCC#N
InChIInChI=1S/C8H16N2O/c1-7(2)5-8(10)6-11-4-3-9/h7-8H,4-6,10H2,1-2H3
InChIKeyUTIWZMRQFFUYPX-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.90
Rot. Bonds5

About 2-(2-amino-4-methylpentoxy)acetonitrile

2-(2-amino-4-methylpentoxy)acetonitrile (PubChem CID 177282037) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 2-(2-amino-4-methylpentoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-4-methylpentoxy)acetonitrile
PubChem CID177282037
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name2-(2-amino-4-methylpentoxy)acetonitrile
SMILESCC(C)CC(N)COCC#N
InChIInChI=1S/C8H16N2O/c1-7(2)5-8(10)6-11-4-3-9/h7-8H,4-6,10H2,1-2H3
InChIKeyUTIWZMRQFFUYPX-UHFFFAOYSA-N
XLogP0.90
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylpentoxy)acetonitrile?
The IUPAC name of 2-(2-amino-4-methylpentoxy)acetonitrile (CID 177282037) is 2-(2-amino-4-methylpentoxy)acetonitrile.
What is the SMILES notation for 2-(2-amino-4-methylpentoxy)acetonitrile?
The canonical SMILES for 2-(2-amino-4-methylpentoxy)acetonitrile is CC(C)CC(N)COCC#N.
What is the InChIKey of 2-(2-amino-4-methylpentoxy)acetonitrile?
The InChIKey is UTIWZMRQFFUYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7(2)5-8(10)6-11-4-3-9/h7-8H,4-6,10H2,1-2H3.
What are the key properties of 2-(2-amino-4-methylpentoxy)acetonitrile?
2-(2-amino-4-methylpentoxy)acetonitrile has a molecular weight of 156.23 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylpentoxy)acetonitrile is sourced from PubChem (CID 177282037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).