N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine

C13H23N — CID 91216682

IUPACN-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine
SMILESC/C=C(\C=C(/C)C(C)C)/N=C/CCC
InChIInChI=1S/C13H23N/c1-6-8-9-14-13(7-2)10-12(5)11(3)4/h7,9-11H,6,8H2,1-5H3/b12-10+,13-7+,14-9+
InChIKeyIUPOLWUYYPAETF-JHZXWMBXSA-N
MW193.33 g/mol
LogP4.36
Rot. Bonds5

About N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine

N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine (PubChem CID 91216682) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine.

Molecular Properties

Compound NameN-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine
PubChem CID91216682
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC NameN-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine
SMILESC/C=C(\C=C(/C)C(C)C)/N=C/CCC
InChIInChI=1S/C13H23N/c1-6-8-9-14-13(7-2)10-12(5)11(3)4/h7,9-11H,6,8H2,1-5H3/b12-10+,13-7+,14-9+
InChIKeyIUPOLWUYYPAETF-JHZXWMBXSA-N
XLogP4.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine?
The IUPAC name of N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine (CID 91216682) is N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine.
What is the SMILES notation for N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine?
The canonical SMILES for N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine is C/C=C(\C=C(/C)C(C)C)/N=C/CCC.
What is the InChIKey of N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine?
The InChIKey is IUPOLWUYYPAETF-JHZXWMBXSA-N. The full InChI is InChI=1S/C13H23N/c1-6-8-9-14-13(7-2)10-12(5)11(3)4/h7,9-11H,6,8H2,1-5H3/b12-10+,13-7+,14-9+.
What are the key properties of N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine?
N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine has a molecular weight of 193.33 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5,6-dimethylhepta-2,4-dien-3-yl]butan-1-imine is sourced from PubChem (CID 91216682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).