(E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile

C10H15N3 — CID 12558805

IUPAC(E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile
SMILESCCC/C(C#N)=C(/C#N)NC(C)C
InChIInChI=1S/C10H15N3/c1-4-5-9(6-11)10(7-12)13-8(2)3/h8,13H,4-5H2,1-3H3/b10-9+
InChIKeyUGYQJYHGHSATRQ-MDZDMXLPSA-N
MW177.25 g/mol
LogP2.09
Rot. Bonds4

About (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile

(E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile (PubChem CID 12558805) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile
PubChem CID12558805
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name(E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile
SMILESCCC/C(C#N)=C(/C#N)NC(C)C
InChIInChI=1S/C10H15N3/c1-4-5-9(6-11)10(7-12)13-8(2)3/h8,13H,4-5H2,1-3H3/b10-9+
InChIKeyUGYQJYHGHSATRQ-MDZDMXLPSA-N
XLogP2.09
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile?
The IUPAC name of (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile (CID 12558805) is (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile.
What is the SMILES notation for (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile?
The canonical SMILES for (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile is CCC/C(C#N)=C(/C#N)NC(C)C.
What is the InChIKey of (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile?
The InChIKey is UGYQJYHGHSATRQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H15N3/c1-4-5-9(6-11)10(7-12)13-8(2)3/h8,13H,4-5H2,1-3H3/b10-9+.
What are the key properties of (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile?
(E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile has a molecular weight of 177.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(propan-2-ylamino)-3-propylbut-2-enedinitrile is sourced from PubChem (CID 12558805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).