3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile

C10H19N3 — CID 80561795

IUPAC3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)C1CC(N)C1
InChIInChI=1S/C10H19N3/c1-3-13(7-8(2)6-11)10-4-9(12)5-10/h8-10H,3-5,7,12H2,1-2H3
InChIKeyQRDWHXNJBCPJIK-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.96
Rot. Bonds4

About 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile

3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile (PubChem CID 80561795) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile
PubChem CID80561795
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)C1CC(N)C1
InChIInChI=1S/C10H19N3/c1-3-13(7-8(2)6-11)10-4-9(12)5-10/h8-10H,3-5,7,12H2,1-2H3
InChIKeyQRDWHXNJBCPJIK-UHFFFAOYSA-N
XLogP0.96
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile (CID 80561795) is 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)C1CC(N)C1.
What is the InChIKey of 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile?
The InChIKey is QRDWHXNJBCPJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-3-13(7-8(2)6-11)10-4-9(12)5-10/h8-10H,3-5,7,12H2,1-2H3.
What are the key properties of 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile?
3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile has a molecular weight of 181.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminocyclobutyl)-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 80561795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).