ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine

C11H22N2 — CID 143255280

IUPACethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine
SMILESCC.[H]/N=C/C(=C/C)/C(N)=C\C(C)C
InChIInChI=1S/C9H16N2.C2H6/c1-4-8(6-10)9(11)5-7(2)3;1-2/h4-7,10H,11H2,1-3H3;1-2H3/b8-4-,9-5+,10-6+;
InChIKeyRWILANLFOHBFAE-CAUMDINCSA-N
MW182.31 g/mol
LogP3.11
Rot. Bonds3

About ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine

ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine (PubChem CID 143255280) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine.

Molecular Properties

Compound Nameethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine
PubChem CID143255280
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Nameethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine
SMILESCC.[H]/N=C/C(=C/C)/C(N)=C\C(C)C
InChIInChI=1S/C9H16N2.C2H6/c1-4-8(6-10)9(11)5-7(2)3;1-2/h4-7,10H,11H2,1-3H3;1-2H3/b8-4-,9-5+,10-6+;
InChIKeyRWILANLFOHBFAE-CAUMDINCSA-N
XLogP3.11
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.11
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;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine?
The IUPAC name of ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine (CID 143255280) is ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine.
What is the SMILES notation for ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine?
The canonical SMILES for ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine is CC.[H]/N=C/C(=C/C)/C(N)=C\C(C)C.
What is the InChIKey of ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine?
The InChIKey is RWILANLFOHBFAE-CAUMDINCSA-N. The full InChI is InChI=1S/C9H16N2.C2H6/c1-4-8(6-10)9(11)5-7(2)3;1-2/h4-7,10H,11H2,1-3H3;1-2H3/b8-4-,9-5+,10-6+;.
What are the key properties of ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine?
ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine has a molecular weight of 182.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-3-methanimidoyl-6-methylhepta-2,4-dien-4-amine is sourced from PubChem (CID 143255280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).