N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine

C13H22N2O — CID 155715245

IUPACN,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine
SMILESC=C/C(=C\C(=N\C)C(=C)C)OCCN(C)C
InChIInChI=1S/C13H22N2O/c1-7-12(16-9-8-15(5)6)10-13(14-4)11(2)3/h7,10H,1-2,8-9H2,3-6H3/b12-10+,14-13-
InChIKeyRUVSWIYFUYSMHX-FJDRKQEFSA-N
MW222.33 g/mol
LogP2.28
Rot. Bonds7

About N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine

N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine (PubChem CID 155715245) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine
PubChem CID155715245
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine
SMILESC=C/C(=C\C(=N\C)C(=C)C)OCCN(C)C
InChIInChI=1S/C13H22N2O/c1-7-12(16-9-8-15(5)6)10-13(14-4)11(2)3/h7,10H,1-2,8-9H2,3-6H3/b12-10+,14-13-
InChIKeyRUVSWIYFUYSMHX-FJDRKQEFSA-N
XLogP2.28
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
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bromoethane;2-(dimethylamino)ethyl prop-2-enoate
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2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
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(2E,4Z)-5-[2-(dimethylamino)ethoxy]-4-ethenyl-7-methylocta-2,4,6-trienoic acid
CID 142409370
N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine
CID 118983500
butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289
CID 174984966
CID 174984966

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine?
The IUPAC name of N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine (CID 155715245) is N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine?
The canonical SMILES for N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine is C=C/C(=C\C(=N\C)C(=C)C)OCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine?
The InChIKey is RUVSWIYFUYSMHX-FJDRKQEFSA-N. The full InChI is InChI=1S/C13H22N2O/c1-7-12(16-9-8-15(5)6)10-13(14-4)11(2)3/h7,10H,1-2,8-9H2,3-6H3/b12-10+,14-13-.
What are the key properties of N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine?
N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine has a molecular weight of 222.33 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine is sourced from PubChem (CID 155715245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).