3-[1-(1-adamantyl)ethylamino]pentanenitrile

C17H28N2 — CID 43368094

IUPAC3-[1-(1-adamantyl)ethylamino]pentanenitrile
SMILESCCC(CC#N)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N2/c1-3-16(4-5-18)19-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16,19H,3-4,6-11H2,1-2H3
InChIKeyPTQZWIMMWYTNFO-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.87
Rot. Bonds5

About 3-[1-(1-adamantyl)ethylamino]pentanenitrile

3-[1-(1-adamantyl)ethylamino]pentanenitrile (PubChem CID 43368094) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethylamino]pentanenitrile.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethylamino]pentanenitrile
PubChem CID43368094
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name3-[1-(1-adamantyl)ethylamino]pentanenitrile
SMILESCCC(CC#N)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28N2/c1-3-16(4-5-18)19-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16,19H,3-4,6-11H2,1-2H3
InChIKeyPTQZWIMMWYTNFO-UHFFFAOYSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantyl)ethylamino]pentanenitrile?
The IUPAC name of 3-[1-(1-adamantyl)ethylamino]pentanenitrile (CID 43368094) is 3-[1-(1-adamantyl)ethylamino]pentanenitrile.
What is the SMILES notation for 3-[1-(1-adamantyl)ethylamino]pentanenitrile?
The canonical SMILES for 3-[1-(1-adamantyl)ethylamino]pentanenitrile is CCC(CC#N)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantyl)ethylamino]pentanenitrile?
The InChIKey is PTQZWIMMWYTNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-3-16(4-5-18)19-12(2)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16,19H,3-4,6-11H2,1-2H3.
What are the key properties of 3-[1-(1-adamantyl)ethylamino]pentanenitrile?
3-[1-(1-adamantyl)ethylamino]pentanenitrile has a molecular weight of 260.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantyl)ethylamino]pentanenitrile is sourced from PubChem (CID 43368094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).