(1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine

C12H22N2O — CID 146420227

IUPAC(1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine
SMILESC=C(C)/C(N)=C\C(C)=C(/N)OC(C)CC
InChIInChI=1S/C12H22N2O/c1-6-10(5)15-12(14)9(4)7-11(13)8(2)3/h7,10H,2,6,13-14H2,1,3-5H3/b11-7+,12-9+
InChIKeyUBQSTYGGLORVMF-HNWKWBPYSA-N
MW210.32 g/mol
LogP2.41
Rot. Bonds5

About (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine

(1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine (PubChem CID 146420227) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine
PubChem CID146420227
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine
SMILESC=C(C)/C(N)=C\C(C)=C(/N)OC(C)CC
InChIInChI=1S/C12H22N2O/c1-6-10(5)15-12(14)9(4)7-11(13)8(2)3/h7,10H,2,6,13-14H2,1,3-5H3/b11-7+,12-9+
InChIKeyUBQSTYGGLORVMF-HNWKWBPYSA-N
XLogP2.41
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine?
The IUPAC name of (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine (CID 146420227) is (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine is C=C(C)/C(N)=C\C(C)=C(/N)OC(C)CC.
What is the InChIKey of (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine?
The InChIKey is UBQSTYGGLORVMF-HNWKWBPYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-6-10(5)15-12(14)9(4)7-11(13)8(2)3/h7,10H,2,6,13-14H2,1,3-5H3/b11-7+,12-9+.
What are the key properties of (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine?
(1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine has a molecular weight of 210.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-butan-2-yloxy-2,5-dimethylhexa-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 146420227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).