ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine

C13H21N — CID 143213492

IUPACethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine
SMILESC=CC(=C)C(=CC=C(C)C)N=C.CC
InChIInChI=1S/C11H15N.C2H6/c1-6-10(4)11(12-5)8-7-9(2)3;1-2/h6-8H,1,4-5H2,2-3H3;1-2H3/b11-8+;
InChIKeyPDHOAVVISOASLJ-YGCVIUNWSA-N
MW191.32 g/mol
LogP4.31
Rot. Bonds4

About ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine

ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine (PubChem CID 143213492) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine
PubChem CID143213492
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Nameethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine
SMILESC=CC(=C)C(=CC=C(C)C)N=C.CC
InChIInChI=1S/C11H15N.C2H6/c1-6-10(4)11(12-5)8-7-9(2)3;1-2/h6-8H,1,4-5H2,2-3H3;1-2H3/b11-8+;
InChIKeyPDHOAVVISOASLJ-YGCVIUNWSA-N
XLogP4.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]methanimine
CID 70323185
N-(3-fluoro-5-methylhexa-1,3,5-trien-2-yl)methanimine
CID 91170852
N-(4-fluoro-2,6,7-trimethylocta-1,3,5,7-tetraen-3-yl)methanimine
CID 123451765
N-(6-fluoro-4-prop-1-enylhepta-3,5-dien-3-yl)methanimine
CID 124034785
N-[(3Z,5E)-6-fluoro-2,4-dimethylhepta-3,5-dien-3-yl]methanimine
CID 129051517
N-[(2E,4Z)-3-fluoro-4-methylhexa-2,4-dien-2-yl]methanimine
CID 134441063
N-[4-fluoro-7-[(Z)-prop-1-enyl]cyclohepta-1,3,6-trien-1-yl]methanimine
CID 135128525
N-[(2Z,4E)-3-(2-fluoroethyl)hexa-2,4-dien-2-yl]methanimine
CID 137467845
N-[(3E)-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]methanimine
CID 144145337
N-[(3E,5E)-4-[(E)-2-fluoroethenyl]hepta-1,3,5-trien-3-yl]methanimine
CID 144360493
N-[(Z,4E)-4-(2-fluorocyclohexa-2,4-dien-1-ylidene)pent-2-en-2-yl]methanimine
CID 145509789
N-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]methanimine
CID 169683378

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine?
The IUPAC name of ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine (CID 143213492) is ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine.
What is the SMILES notation for ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine?
The canonical SMILES for ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine is C=CC(=C)C(=CC=C(C)C)N=C.CC.
What is the InChIKey of ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine?
The InChIKey is PDHOAVVISOASLJ-YGCVIUNWSA-N. The full InChI is InChI=1S/C11H15N.C2H6/c1-6-10(4)11(12-5)8-7-9(2)3;1-2/h6-8H,1,4-5H2,2-3H3;1-2H3/b11-8+;.
What are the key properties of ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine?
ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine has a molecular weight of 191.32 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4E)-7-methyl-3-methylideneocta-1,4,6-trien-4-yl]methanimine is sourced from PubChem (CID 143213492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).