3-[2,6-di(propan-2-yl)anilino]propanenitrile

C15H22N2 — CID 82041201

IUPAC3-[2,6-di(propan-2-yl)anilino]propanenitrile
SMILESCC(C)c1cccc(C(C)C)c1NCCC#N
InChIInChI=1S/C15H22N2/c1-11(2)13-7-5-8-14(12(3)4)15(13)17-10-6-9-16/h5,7-8,11-12,17H,6,10H2,1-4H3
InChIKeyKSTNEQGSKYSSQP-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.26
Rot. Bonds5

About 3-[2,6-di(propan-2-yl)anilino]propanenitrile

3-[2,6-di(propan-2-yl)anilino]propanenitrile (PubChem CID 82041201) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)anilino]propanenitrile
PubChem CID82041201
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-[2,6-di(propan-2-yl)anilino]propanenitrile
SMILESCC(C)c1cccc(C(C)C)c1NCCC#N
InChIInChI=1S/C15H22N2/c1-11(2)13-7-5-8-14(12(3)4)15(13)17-10-6-9-16/h5,7-8,11-12,17H,6,10H2,1-4H3
InChIKeyKSTNEQGSKYSSQP-UHFFFAOYSA-N
XLogP4.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.26
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 3-[2,6-di(propan-2-yl)anilino]propanenitrile?
The IUPAC name of 3-[2,6-di(propan-2-yl)anilino]propanenitrile (CID 82041201) is 3-[2,6-di(propan-2-yl)anilino]propanenitrile.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)anilino]propanenitrile?
The canonical SMILES for 3-[2,6-di(propan-2-yl)anilino]propanenitrile is CC(C)c1cccc(C(C)C)c1NCCC#N.
What is the InChIKey of 3-[2,6-di(propan-2-yl)anilino]propanenitrile?
The InChIKey is KSTNEQGSKYSSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-11(2)13-7-5-8-14(12(3)4)15(13)17-10-6-9-16/h5,7-8,11-12,17H,6,10H2,1-4H3.
What are the key properties of 3-[2,6-di(propan-2-yl)anilino]propanenitrile?
3-[2,6-di(propan-2-yl)anilino]propanenitrile has a molecular weight of 230.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)anilino]propanenitrile is sourced from PubChem (CID 82041201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).