N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide

C11H20N2 — CID 135243193

IUPACN'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide
SMILESC=C/C=C(\CC)N/C=N/C(C)CC
InChIInChI=1S/C11H20N2/c1-5-8-11(7-3)13-9-12-10(4)6-2/h5,8-10H,1,6-7H2,2-4H3,(H,12,13)/b11-8+
InChIKeyMWPCIYPTSHVKKJ-DHZHZOJOSA-N
MW180.29 g/mol
LogP2.88
Rot. Bonds6

About N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide

N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide (PubChem CID 135243193) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide.

Molecular Properties

Compound NameN'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide
PubChem CID135243193
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC NameN'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide
SMILESC=C/C=C(\CC)N/C=N/C(C)CC
InChIInChI=1S/C11H20N2/c1-5-8-11(7-3)13-9-12-10(4)6-2/h5,8-10H,1,6-7H2,2-4H3,(H,12,13)/b11-8+
InChIKeyMWPCIYPTSHVKKJ-DHZHZOJOSA-N
XLogP2.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide?
The IUPAC name of N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide (CID 135243193) is N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide.
What is the SMILES notation for N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide?
The canonical SMILES for N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide is C=C/C=C(\CC)N/C=N/C(C)CC.
What is the InChIKey of N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide?
The InChIKey is MWPCIYPTSHVKKJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H20N2/c1-5-8-11(7-3)13-9-12-10(4)6-2/h5,8-10H,1,6-7H2,2-4H3,(H,12,13)/b11-8+.
What are the key properties of N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide?
N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide has a molecular weight of 180.29 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide is sourced from PubChem (CID 135243193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).