3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile

C12H21N3O — CID 122391973

IUPAC3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile
SMILESCC(C)(C)N(CCC#N)CCOCCC#N
InChIInChI=1S/C12H21N3O/c1-12(2,3)15(8-4-6-13)9-11-16-10-5-7-14/h4-5,8-11H2,1-3H3
InChIKeyKRIAVTOSDMZXRY-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.93
Rot. Bonds7

About 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile

3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile (PubChem CID 122391973) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile
PubChem CID122391973
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile
SMILESCC(C)(C)N(CCC#N)CCOCCC#N
InChIInChI=1S/C12H21N3O/c1-12(2,3)15(8-4-6-13)9-11-16-10-5-7-14/h4-5,8-11H2,1-3H3
InChIKeyKRIAVTOSDMZXRY-UHFFFAOYSA-N
XLogP1.93
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
CID 11320859
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
3-(4-propoxybutoxy)propanenitrile
CID 146175563
3-(2-trimethylsilylethoxy)propanenitrile
CID 175133125
3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile
CID 146231125
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
3-(2-aminoethoxy)propanenitrile;hydrochloride
CID 86645514
3-[tert-butyl(2-propoxyethyl)amino]propanoic acid
CID 106454620
3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanamide
CID 71413889

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile?
The IUPAC name of 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile (CID 122391973) is 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile?
The canonical SMILES for 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile is CC(C)(C)N(CCC#N)CCOCCC#N.
What is the InChIKey of 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile?
The InChIKey is KRIAVTOSDMZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-12(2,3)15(8-4-6-13)9-11-16-10-5-7-14/h4-5,8-11H2,1-3H3.
What are the key properties of 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile?
3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile has a molecular weight of 223.32 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile is sourced from PubChem (CID 122391973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).