N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine

C12H22N2O — CID 143767738

IUPACN'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C(/C=C\C(=C)N(C)CCN(C)C)OC
InChIInChI=1S/C12H22N2O/c1-11(7-8-12(2)15-6)14(5)10-9-13(3)4/h7-8H,1-2,9-10H2,3-6H3/b8-7-
InChIKeyKBSMHLIJSKCFFJ-FPLPWBNLSA-N
MW210.32 g/mol
LogP1.71
Rot. Bonds7

About N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 143767738) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID143767738
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C(/C=C\C(=C)N(C)CCN(C)C)OC
InChIInChI=1S/C12H22N2O/c1-11(7-8-12(2)15-6)14(5)10-9-13(3)4/h7-8H,1-2,9-10H2,3-6H3/b8-7-
InChIKeyKBSMHLIJSKCFFJ-FPLPWBNLSA-N
XLogP1.71
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
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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Related Compounds

(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine
CID 155717956
N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 143046248
(3Z)-N-ethyl-N-fluoro-5-methoxyhexa-1,3,5-trien-2-amine
CID 144626552
1-(2-Methoxybenzene-5-id-1-yl)-4-methylpiperazine;yttrium
CID 58594655
N'-(5-methoxyhexa-1,3,5-trien-2-yl)-N,N'-dimethylethane-1,2-diamine
CID 123324320
1-(1-Methoxyhexa-2,4-dien-3-yl)-4-methylpiperazine
CID 123502190
1-(5-Methoxyhexa-1,3,5-trien-3-yl)piperazine
CID 123992968
(2E)-N-ethenyl-4-methoxy-N-methylpenta-2,4-dien-2-amine
CID 126583845
N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 129055643
(2E)-4-methoxy-N-methyl-N-prop-1-en-2-ylpenta-2,4-dien-2-amine
CID 139523115
N-[(3Z)-hexa-1,3,5-trien-2-yl]-N'-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 141828867
N,N,N'-trimethyl-N'-[(3Z)-5-(2-propan-2-yloxyethoxy)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 142099600

Frequently Asked Questions

What is the IUPAC name of N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 143767738) is N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine is C=C(/C=C\C(=C)N(C)CCN(C)C)OC.
What is the InChIKey of N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is KBSMHLIJSKCFFJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H22N2O/c1-11(7-8-12(2)15-6)14(5)10-9-13(3)4/h7-8H,1-2,9-10H2,3-6H3/b8-7-.
What are the key properties of N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 210.32 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 143767738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).