3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile

C11H19N3 — CID 142595538

IUPAC3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile
SMILESC=CC(=C)NC(CC#N)CN(C)CC
InChIInChI=1S/C11H19N3/c1-5-10(3)13-11(7-8-12)9-14(4)6-2/h5,11,13H,1,3,6-7,9H2,2,4H3
InChIKeyCVJMSSVZHZCYFI-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.51
Rot. Bonds7

About 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile

3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile (PubChem CID 142595538) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile.

Molecular Properties

Compound Name3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile
PubChem CID142595538
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile
SMILESC=CC(=C)NC(CC#N)CN(C)CC
InChIInChI=1S/C11H19N3/c1-5-10(3)13-11(7-8-12)9-14(4)6-2/h5,11,13H,1,3,6-7,9H2,2,4H3
InChIKeyCVJMSSVZHZCYFI-UHFFFAOYSA-N
XLogP1.51
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile?
The IUPAC name of 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile (CID 142595538) is 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile.
What is the SMILES notation for 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile?
The canonical SMILES for 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile is C=CC(=C)NC(CC#N)CN(C)CC.
What is the InChIKey of 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile?
The InChIKey is CVJMSSVZHZCYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3/c1-5-10(3)13-11(7-8-12)9-14(4)6-2/h5,11,13H,1,3,6-7,9H2,2,4H3.
What are the key properties of 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile?
3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile has a molecular weight of 193.29 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(buta-1,3-dien-2-ylamino)-4-[ethyl(methyl)amino]butanenitrile is sourced from PubChem (CID 142595538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).