N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine

C11H17N — CID 138512369

IUPACN-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine
SMILESC=C/C=C(C)/C=C\N=C(/C)CC
InChIInChI=1S/C11H17N/c1-5-7-10(3)8-9-12-11(4)6-2/h5,7-9H,1,6H2,2-4H3/b9-8-,10-7+,12-11+
InChIKeyZHFNDHFOBKAQLP-DOELPLFGSA-N
MW163.26 g/mol
LogP3.50
Rot. Bonds4

About N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine

N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine (PubChem CID 138512369) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine.

Molecular Properties

Compound NameN-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine
PubChem CID138512369
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC NameN-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine
SMILESC=C/C=C(C)/C=C\N=C(/C)CC
InChIInChI=1S/C11H17N/c1-5-7-10(3)8-9-12-11(4)6-2/h5,7-9H,1,6H2,2-4H3/b9-8-,10-7+,12-11+
InChIKeyZHFNDHFOBKAQLP-DOELPLFGSA-N
XLogP3.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.50
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-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine?
The IUPAC name of N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine (CID 138512369) is N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine.
What is the SMILES notation for N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine?
The canonical SMILES for N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine is C=C/C=C(C)/C=C\N=C(/C)CC.
What is the InChIKey of N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine?
The InChIKey is ZHFNDHFOBKAQLP-DOELPLFGSA-N. The full InChI is InChI=1S/C11H17N/c1-5-7-10(3)8-9-12-11(4)6-2/h5,7-9H,1,6H2,2-4H3/b9-8-,10-7+,12-11+.
What are the key properties of N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine?
N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine has a molecular weight of 163.26 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-methylhexa-1,3,5-trienyl]butan-2-imine is sourced from PubChem (CID 138512369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).