ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine

C11H20N2 — CID 144786515

IUPACethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine
SMILESCC.[H]/N=C/C(=C/C)/C(=C\C=C)NC
InChIInChI=1S/C9H14N2.C2H6/c1-4-6-9(11-3)8(5-2)7-10;1-2/h4-7,10-11H,1H2,2-3H3;1-2H3/b8-5-,9-6+,10-7+;
InChIKeyCJOLGLSNCUWBEC-QBOFHZKPSA-N
MW180.29 g/mol
LogP2.90
Rot. Bonds4

About ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine

ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine (PubChem CID 144786515) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Nameethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine
PubChem CID144786515
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Nameethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine
SMILESCC.[H]/N=C/C(=C/C)/C(=C\C=C)NC
InChIInChI=1S/C9H14N2.C2H6/c1-4-6-9(11-3)8(5-2)7-10;1-2/h4-7,10-11H,1H2,2-3H3;1-2H3/b8-5-,9-6+,10-7+;
InChIKeyCJOLGLSNCUWBEC-QBOFHZKPSA-N
XLogP2.90
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E,6E)-N-[(2E,3E)-2-ethylidene-4-[(2-methylprop-2-enylideneamino)methyl]hexa-3,5-dienyl]-7-fluoro-3,6-dimethylnona-1,4,6,8-tetraen-4-amine
CID 134187539
(2Z,4E)-3-(ethylideneamino)-4-fluoro-N-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine
CID 170047278
10-methyl-9-methylidene-8H-pyrrolo[2,3-d]azonine
CID 91195157
(6Z)-1H-Pyrrolo[2,3-d]azocine
CID 121232937
Methyl-[2,5,8-trimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]azanium
CID 59962921
[(2Z)-2,3-dimethyl-7-(methylamino)hepta-2,4,6-trienylidene]-propan-2-ylazanium
CID 59970359
(3Z)-3-(methyliminomethyl)hexa-1,3-dien-2-amine
CID 60123978
2-(cyclohexa-1,5-dien-1-ylmethylideneamino)-N-methylcyclohexa-1,5-dien-1-amine
CID 70856836
(Z)-[(2E)-5-methyl-2-prop-2-enylidene-3-pyridinylidene]methanamine
CID 88563059
(E)-[(3Z)-5-methyl-3-prop-2-enylidene-2-pyridinylidene]methanamine
CID 89263427
(Z)-[(2E)-5-propan-2-yl-2-prop-2-enylidene-3-pyridinylidene]methanamine
CID 89263436
(3Z,5E)-N,4,6-trimethyl-9-methyliminonona-3,5-dien-5-amine
CID 89390271

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine?
The IUPAC name of ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine (CID 144786515) is ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine.
What is the SMILES notation for ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine?
The canonical SMILES for ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine is CC.[H]/N=C/C(=C/C)/C(=C\C=C)NC.
What is the InChIKey of ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine?
The InChIKey is CJOLGLSNCUWBEC-QBOFHZKPSA-N. The full InChI is InChI=1S/C9H14N2.C2H6/c1-4-6-9(11-3)8(5-2)7-10;1-2/h4-7,10-11H,1H2,2-3H3;1-2H3/b8-5-,9-6+,10-7+;.
What are the key properties of ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine?
ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine has a molecular weight of 180.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-5-methanimidoyl-N-methylhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 144786515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).