2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile

C15H28N2O — CID 63906273

IUPAC2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile
SMILESCCCCCCCOCC(C#N)(NCC)C1CC1
InChIInChI=1S/C15H28N2O/c1-3-5-6-7-8-11-18-13-15(12-16,17-4-2)14-9-10-14/h14,17H,3-11,13H2,1-2H3
InChIKeyXDPYPKUYGDLGIT-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.26
Rot. Bonds11

About 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile

2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile (PubChem CID 63906273) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile
PubChem CID63906273
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile
SMILESCCCCCCCOCC(C#N)(NCC)C1CC1
InChIInChI=1S/C15H28N2O/c1-3-5-6-7-8-11-18-13-15(12-16,17-4-2)14-9-10-14/h14,17H,3-11,13H2,1-2H3
InChIKeyXDPYPKUYGDLGIT-UHFFFAOYSA-N
XLogP3.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.26
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-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile?
The IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile (CID 63906273) is 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile is CCCCCCCOCC(C#N)(NCC)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile?
The InChIKey is XDPYPKUYGDLGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-3-5-6-7-8-11-18-13-15(12-16,17-4-2)14-9-10-14/h14,17H,3-11,13H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile?
2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile has a molecular weight of 252.40 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(ethylamino)-3-heptoxypropanenitrile is sourced from PubChem (CID 63906273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).