(3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine

C12H21NO2 — CID 155183684

IUPAC(3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(CC)=C(/C)COOC)NC
InChIInChI=1S/C12H21NO2/c1-6-12(8-7-11(3)13-4)10(2)9-15-14-5/h7-8,13H,3,6,9H2,1-2,4-5H3/b8-7-,12-10+
InChIKeyLLRHXOIHLNTBTR-QOUMFGDESA-N
MW211.30 g/mol
LogP2.58
Rot. Bonds7

About (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine

(3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine (PubChem CID 155183684) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine
PubChem CID155183684
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(CC)=C(/C)COOC)NC
InChIInChI=1S/C12H21NO2/c1-6-12(8-7-11(3)13-4)10(2)9-15-14-5/h7-8,13H,3,6,9H2,1-2,4-5H3/b8-7-,12-10+
InChIKeyLLRHXOIHLNTBTR-QOUMFGDESA-N
XLogP2.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-N,5-dimethylocta-1,3,5-trien-2-amine
CID 166102143
1-methoxy-2-methyl-3-methylperoxyprop-1-en-1-ol
CID 58843837
(Z)-N,2-dimethyl-3-methylperoxyprop-1-en-1-amine
CID 59592039
(4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid
CID 178016476
(3E)-4-methoxy-N-propylhexa-1,3-dien-2-amine
CID 134333960
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
(3Z)-5-imino-N-methylpenta-1,3-dien-2-amine;molecular hydrogen
CID 143231030
(E)-3-ethenyl-N-methoxypenta-2,4-dien-1-imine;N-methylpropan-2-amine;2-methylpropane;N-methylprop-1-en-2-amine
CID 143358756
methyl-[(E)-2-methyl-3-methylperoxyprop-1-enyl]azanide
CID 58555140
4-methoxy-5-methylhepta-2,4-diene
CID 91556490
ethane;(3Z,5E)-5-ethyl-6-methylnona-1,3,5-triene
CID 144652026

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine (CID 155183684) is (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine is C=C(/C=C\C(CC)=C(/C)COOC)NC.
What is the InChIKey of (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine?
The InChIKey is LLRHXOIHLNTBTR-QOUMFGDESA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-12(8-7-11(3)13-4)10(2)9-15-14-5/h7-8,13H,3,6,9H2,1-2,4-5H3/b8-7-,12-10+.
What are the key properties of (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine?
(3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine has a molecular weight of 211.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-ethyl-N,6-dimethyl-7-methylperoxyhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 155183684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).