ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine

C12H24N2 — CID 145153561

IUPACethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine
SMILESC=C/C=C\C(N)=C(\C)CC.CC.[H]N=C
InChIInChI=1S/C9H15N.C2H6.CH3N/c1-4-6-7-9(10)8(3)5-2;2*1-2/h4,6-7H,1,5,10H2,2-3H3;1-2H3;2H,1H2/b7-6-,9-8+;;
InChIKeyNKQBOGQRQSSBAV-YDFFBLRRSA-N
MW196.34 g/mol
LogP3.66
Rot. Bonds3

About ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine

ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine (PubChem CID 145153561) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine.

Molecular Properties

Compound Nameethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine
PubChem CID145153561
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Nameethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine
SMILESC=C/C=C\C(N)=C(\C)CC.CC.[H]N=C
InChIInChI=1S/C9H15N.C2H6.CH3N/c1-4-6-7-9(10)8(3)5-2;2*1-2/h4,6-7H,1,5,10H2,2-3H3;1-2H3;2H,1H2/b7-6-,9-8+;;
InChIKeyNKQBOGQRQSSBAV-YDFFBLRRSA-N
XLogP3.66
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine?
The IUPAC name of ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine (CID 145153561) is ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine.
What is the SMILES notation for ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine?
The canonical SMILES for ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine is C=C/C=C\C(N)=C(\C)CC.CC.[H]N=C.
What is the InChIKey of ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine?
The InChIKey is NKQBOGQRQSSBAV-YDFFBLRRSA-N. The full InChI is InChI=1S/C9H15N.C2H6.CH3N/c1-4-6-7-9(10)8(3)5-2;2*1-2/h4,6-7H,1,5,10H2,2-3H3;1-2H3;2H,1H2/b7-6-,9-8+;;.
What are the key properties of ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine?
ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine has a molecular weight of 196.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanimine;(3E,5Z)-3-methylocta-3,5,7-trien-4-amine is sourced from PubChem (CID 145153561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).