(1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine

C12H23N3O — CID 167155405

IUPAC(1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine
SMILESC=C(/C=C(/NC1CCOCC1)N(C)C)NC
InChIInChI=1S/C12H23N3O/c1-10(13-2)9-12(15(3)4)14-11-5-7-16-8-6-11/h9,11,13-14H,1,5-8H2,2-4H3/b12-9-
InChIKeyLPYZWLRKUWDHMW-XFXZXTDPSA-N
MW225.34 g/mol
LogP0.89
Rot. Bonds5

About (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine

(1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine (PubChem CID 167155405) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine.

Molecular Properties

Compound Name(1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine
PubChem CID167155405
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine
SMILESC=C(/C=C(/NC1CCOCC1)N(C)C)NC
InChIInChI=1S/C12H23N3O/c1-10(13-2)9-12(15(3)4)14-11-5-7-16-8-6-11/h9,11,13-14H,1,5-8H2,2-4H3/b12-9-
InChIKeyLPYZWLRKUWDHMW-XFXZXTDPSA-N
XLogP0.89
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine?
The IUPAC name of (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine (CID 167155405) is (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine.
What is the SMILES notation for (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine?
The canonical SMILES for (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine is C=C(/C=C(/NC1CCOCC1)N(C)C)NC.
What is the InChIKey of (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine?
The InChIKey is LPYZWLRKUWDHMW-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H23N3O/c1-10(13-2)9-12(15(3)4)14-11-5-7-16-8-6-11/h9,11,13-14H,1,5-8H2,2-4H3/b12-9-.
What are the key properties of (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine?
(1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine has a molecular weight of 225.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N',1-N',3-N-trimethyl-1-N-(oxan-4-yl)buta-1,3-diene-1,1,3-triamine is sourced from PubChem (CID 167155405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).