N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine

C16H28N2 — CID 11807028

IUPACN-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine
SMILESC=CC(/C=C/C)C1CCCCN1/C=N/C(C)(C)C
InChIInChI=1S/C16H28N2/c1-6-10-14(7-2)15-11-8-9-12-18(15)13-17-16(3,4)5/h6-7,10,13-15H,2,8-9,11-12H2,1,3-5H3/b10-6+,17-13+
InChIKeyZBHNGCJJYKURRN-SFYPDRTNSA-N
MW248.41 g/mol
LogP4.05
Rot. Bonds4

About N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine

N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine (PubChem CID 11807028) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine.

Molecular Properties

Compound NameN-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine
PubChem CID11807028
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine
SMILESC=CC(/C=C/C)C1CCCCN1/C=N/C(C)(C)C
InChIInChI=1S/C16H28N2/c1-6-10-14(7-2)15-11-8-9-12-18(15)13-17-16(3,4)5/h6-7,10,13-15H,2,8-9,11-12H2,1,3-5H3/b10-6+,17-13+
InChIKeyZBHNGCJJYKURRN-SFYPDRTNSA-N
XLogP4.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine?
The IUPAC name of N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine (CID 11807028) is N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine.
What is the SMILES notation for N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine?
The canonical SMILES for N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine is C=CC(/C=C/C)C1CCCCN1/C=N/C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine?
The InChIKey is ZBHNGCJJYKURRN-SFYPDRTNSA-N. The full InChI is InChI=1S/C16H28N2/c1-6-10-14(7-2)15-11-8-9-12-18(15)13-17-16(3,4)5/h6-7,10,13-15H,2,8-9,11-12H2,1,3-5H3/b10-6+,17-13+.
What are the key properties of N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine?
N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine has a molecular weight of 248.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-[(4E)-hexa-1,4-dien-3-yl]piperidin-1-yl]methanimine is sourced from PubChem (CID 11807028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).