2-anilino-2-ethylheptanenitrile

C15H22N2 — CID 102301149

IUPAC2-anilino-2-ethylheptanenitrile
SMILESCCCCCC(C#N)(CC)Nc1ccccc1
InChIInChI=1S/C15H22N2/c1-3-5-9-12-15(4-2,13-16)17-14-10-7-6-8-11-14/h6-8,10-11,17H,3-5,9,12H2,1-2H3
InChIKeyNEBXHGHFQKHTHV-UHFFFAOYSA-N
MW230.36 g/mol
LogP4.35
Rot. Bonds7

About 2-anilino-2-ethylheptanenitrile

2-anilino-2-ethylheptanenitrile (PubChem CID 102301149) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 2-anilino-2-ethylheptanenitrile.

Molecular Properties

Compound Name2-anilino-2-ethylheptanenitrile
PubChem CID102301149
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name2-anilino-2-ethylheptanenitrile
SMILESCCCCCC(C#N)(CC)Nc1ccccc1
InChIInChI=1S/C15H22N2/c1-3-5-9-12-15(4-2,13-16)17-14-10-7-6-8-11-14/h6-8,10-11,17H,3-5,9,12H2,1-2H3
InChIKeyNEBXHGHFQKHTHV-UHFFFAOYSA-N
XLogP4.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 54.35
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-anilino-2-ethylheptanenitrile?
The IUPAC name of 2-anilino-2-ethylheptanenitrile (CID 102301149) is 2-anilino-2-ethylheptanenitrile.
What is the SMILES notation for 2-anilino-2-ethylheptanenitrile?
The canonical SMILES for 2-anilino-2-ethylheptanenitrile is CCCCCC(C#N)(CC)Nc1ccccc1.
What is the InChIKey of 2-anilino-2-ethylheptanenitrile?
The InChIKey is NEBXHGHFQKHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-3-5-9-12-15(4-2,13-16)17-14-10-7-6-8-11-14/h6-8,10-11,17H,3-5,9,12H2,1-2H3.
What are the key properties of 2-anilino-2-ethylheptanenitrile?
2-anilino-2-ethylheptanenitrile has a molecular weight of 230.36 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-ethylheptanenitrile is sourced from PubChem (CID 102301149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).