2-amino-2-ethylheptanenitrile

C9H18N2 — CID 21394078

IUPAC2-amino-2-ethylheptanenitrile
SMILESCCCCCC(N)(C#N)CC
InChIInChI=1S/C9H18N2/c1-3-5-6-7-9(11,4-2)8-10/h3-7,11H2,1-2H3
InChIKeyMJOXPSPUKOOGCF-UHFFFAOYSA-N
MW154.26 g/mol
LogP2.20
Rot. Bonds5

About 2-amino-2-ethylheptanenitrile

2-amino-2-ethylheptanenitrile (PubChem CID 21394078) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 2-amino-2-ethylheptanenitrile.

Molecular Properties

Compound Name2-amino-2-ethylheptanenitrile
PubChem CID21394078
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name2-amino-2-ethylheptanenitrile
SMILESCCCCCC(N)(C#N)CC
InChIInChI=1S/C9H18N2/c1-3-5-6-7-9(11,4-2)8-10/h3-7,11H2,1-2H3
InChIKeyMJOXPSPUKOOGCF-UHFFFAOYSA-N
XLogP2.20
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-amino-2-ethylheptanenitrile?
The IUPAC name of 2-amino-2-ethylheptanenitrile (CID 21394078) is 2-amino-2-ethylheptanenitrile.
What is the SMILES notation for 2-amino-2-ethylheptanenitrile?
The canonical SMILES for 2-amino-2-ethylheptanenitrile is CCCCCC(N)(C#N)CC.
What is the InChIKey of 2-amino-2-ethylheptanenitrile?
The InChIKey is MJOXPSPUKOOGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-3-5-6-7-9(11,4-2)8-10/h3-7,11H2,1-2H3.
What are the key properties of 2-amino-2-ethylheptanenitrile?
2-amino-2-ethylheptanenitrile has a molecular weight of 154.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethylheptanenitrile is sourced from PubChem (CID 21394078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).