N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide

C11H18N2 — CID 123701301

IUPACN-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide
SMILES[H]/N=C/N(CC)C(=C)C=CCC=CC
InChIInChI=1S/C11H18N2/c1-4-6-7-8-9-11(3)13(5-2)10-12/h4,6,8-10,12H,3,5,7H2,1-2H3/b6-4?,9-8?,12-10+
InChIKeyMYNWAXYNPXLOGQ-KTJPLGNZSA-N
MW178.28 g/mol
LogP2.95
Rot. Bonds6

About N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide

N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide (PubChem CID 123701301) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide
PubChem CID123701301
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide
SMILES[H]/N=C/N(CC)C(=C)C=CCC=CC
InChIInChI=1S/C11H18N2/c1-4-6-7-8-9-11(3)13(5-2)10-12/h4,6,8-10,12H,3,5,7H2,1-2H3/b6-4?,9-8?,12-10+
InChIKeyMYNWAXYNPXLOGQ-KTJPLGNZSA-N
XLogP2.95
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine
CID 89328680
(1-butan-2-yl-5-methyl-10-methylidene-3,5-dihydro-2H-1,4-diazecin-4-yl)methanimine
CID 123908355
N-[(2E)-hepta-2,6-dien-2-yl]-N-methylmethanimidamide
CID 138570754
N-ethyl-N'-[(3Z)-hexa-1,3-dien-2-yl]-N-methylmethanimidamide
CID 139453805
N-(3-aminoprop-1-en-2-yl)-N-[(2E,4Z)-2-ethenyl-4-methylhepta-2,4,6-trienyl]methanimidamide;ethane
CID 141995687
Ethane;(4-methyl-2-methylidene-1-pyridinyl)methanimine
CID 142392708
ethane;N-methyl-N-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]methanimidamide
CID 142392847
N-methyl-N-[(1E,4Z,6Z)-nona-1,4,6,8-tetraenyl]methanimidamide
CID 142976657
(5-Methyl-2-methylidene-1-pyridinyl)methanimine
CID 155372104
N-methyl-N'-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-N-propan-2-ylmethanimidamide
CID 170199746
[(2E)-2-butylidene-1-pyridinyl]methanimine
CID 174321614
ethane;N-[(2Z,4E,6Z)-7-ethylnona-2,4,6,8-tetraen-4-yl]-N-[(Z)-prop-1-enyl]methanimidamide
CID 176578306

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide?
The IUPAC name of N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide (CID 123701301) is N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide.
What is the SMILES notation for N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide?
The canonical SMILES for N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide is [H]/N=C/N(CC)C(=C)C=CCC=CC.
What is the InChIKey of N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide?
The InChIKey is MYNWAXYNPXLOGQ-KTJPLGNZSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-6-7-8-9-11(3)13(5-2)10-12/h4,6,8-10,12H,3,5,7H2,1-2H3/b6-4?,9-8?,12-10+.
What are the key properties of N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide?
N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide has a molecular weight of 178.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-octa-1,3,6-trien-2-ylmethanimidamide is sourced from PubChem (CID 123701301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).