(3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine

C12H20N2O — CID 167226368

IUPAC(3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine
SMILESC=C/C=C(\CN)O/C(=C/C=C)C(C)NC
InChIInChI=1S/C12H20N2O/c1-5-7-11(9-13)15-12(8-6-2)10(3)14-4/h5-8,10,14H,1-2,9,13H2,3-4H3/b11-7+,12-8+
InChIKeyHPEXVMYKGRWSSP-MKICQXMISA-N
MW208.30 g/mol
LogP1.71
Rot. Bonds7

About (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine

(3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine (PubChem CID 167226368) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine
PubChem CID167226368
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name(3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine
SMILESC=C/C=C(\CN)O/C(=C/C=C)C(C)NC
InChIInChI=1S/C12H20N2O/c1-5-7-11(9-13)15-12(8-6-2)10(3)14-4/h5-8,10,14H,1-2,9,13H2,3-4H3/b11-7+,12-8+
InChIKeyHPEXVMYKGRWSSP-MKICQXMISA-N
XLogP1.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.71
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'}

Analyze (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine with MolForge

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Related Compounds

N-[2-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]oxyethyl]prop-2-en-1-amine
CID 145018088
4-[2-(Methylamino)ethoxy]cyclohexa-2,4-dien-1-amine
CID 68200157
3-Ethoxy-2-methyl-1,2-dihydropyridine
CID 141774489
(3Z,6Z)-deca-1,3,6-triene;(2S)-3-ethoxy-N-methylbut-3-en-2-amine
CID 143334986
1-N'-[(3E,5Z)-3-ethoxyhepta-3,5-dien-2-yl]ethene-1,1-diamine
CID 143829892
(E)-3-methoxy-N-methylhex-3-en-2-amine
CID 146312666
2-Methyl-3-propoxy-1,2-dihydropyridine
CID 173058092
(2R,3E)-3-methoxy-N-methylhexa-3,5-dien-2-amine
CID 173746542
(Z)-N-methyl-2-[(Z)-pent-2-en-2-yl]oxybut-2-en-1-amine
CID 177319939
(2Z,4Z)-5-[2-(dimethylamino)ethoxy]hepta-2,4-dien-4-amine
CID 143245749

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine?
The IUPAC name of (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine (CID 167226368) is (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine.
What is the SMILES notation for (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine?
The canonical SMILES for (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine is C=C/C=C(\CN)O/C(=C/C=C)C(C)NC.
What is the InChIKey of (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine?
The InChIKey is HPEXVMYKGRWSSP-MKICQXMISA-N. The full InChI is InChI=1S/C12H20N2O/c1-5-7-11(9-13)15-12(8-6-2)10(3)14-4/h5-8,10,14H,1-2,9,13H2,3-4H3/b11-7+,12-8+.
What are the key properties of (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine?
(3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine has a molecular weight of 208.30 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2E)-1-aminopenta-2,4-dien-2-yl]oxy-N-methylhexa-3,5-dien-2-amine is sourced from PubChem (CID 167226368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).