(1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine

C9H17N3O2 — CID 167211718

IUPAC(1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine
SMILESCC1(C)OCC(/C(N)=C/C(N)=C\N)O1
InChIInChI=1S/C9H17N3O2/c1-9(2)13-5-8(14-9)7(12)3-6(11)4-10/h3-4,8H,5,10-12H2,1-2H3/b6-4+,7-3-
InChIKeyHJEMALHMERLOSU-KUSYPTLRSA-N
MW199.25 g/mol
LogP-0.26
Rot. Bonds2

About (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine

(1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine (PubChem CID 167211718) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine.

Molecular Properties

Compound Name(1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine
PubChem CID167211718
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name(1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine
SMILESCC1(C)OCC(/C(N)=C/C(N)=C\N)O1
InChIInChI=1S/C9H17N3O2/c1-9(2)13-5-8(14-9)7(12)3-6(11)4-10/h3-4,8H,5,10-12H2,1-2H3/b6-4+,7-3-
InChIKeyHJEMALHMERLOSU-KUSYPTLRSA-N
XLogP-0.26
TPSA96.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine?
The IUPAC name of (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine (CID 167211718) is (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine.
What is the SMILES notation for (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine?
The canonical SMILES for (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine is CC1(C)OCC(/C(N)=C/C(N)=C\N)O1.
What is the InChIKey of (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine?
The InChIKey is HJEMALHMERLOSU-KUSYPTLRSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-9(2)13-5-8(14-9)7(12)3-6(11)4-10/h3-4,8H,5,10-12H2,1-2H3/b6-4+,7-3-.
What are the key properties of (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine?
(1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine has a molecular weight of 199.25 g/mol, XLogP of -0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)buta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 167211718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).