N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide

C8H15N3 — CID 118973299

IUPACN'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide
SMILESC/C=C\C(/N=C/N)/C(C)=C/N
InChIInChI=1S/C8H15N3/c1-3-4-8(11-6-10)7(2)5-9/h3-6,8H,9H2,1-2H3,(H2,10,11)/b4-3-,7-5+
InChIKeyKRCKQPWYIZHYBK-QVXLNCAUSA-N
MW153.23 g/mol
LogP0.78
Rot. Bonds3

About N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide

N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide (PubChem CID 118973299) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide
PubChem CID118973299
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC NameN'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide
SMILESC/C=C\C(/N=C/N)/C(C)=C/N
InChIInChI=1S/C8H15N3/c1-3-4-8(11-6-10)7(2)5-9/h3-6,8H,9H2,1-2H3,(H2,10,11)/b4-3-,7-5+
InChIKeyKRCKQPWYIZHYBK-QVXLNCAUSA-N
XLogP0.78
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide?
The IUPAC name of N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide (CID 118973299) is N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide.
What is the SMILES notation for N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide?
The canonical SMILES for N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide is C/C=C\C(/N=C/N)/C(C)=C/N.
What is the InChIKey of N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide?
The InChIKey is KRCKQPWYIZHYBK-QVXLNCAUSA-N. The full InChI is InChI=1S/C8H15N3/c1-3-4-8(11-6-10)7(2)5-9/h3-6,8H,9H2,1-2H3,(H2,10,11)/b4-3-,7-5+.
What are the key properties of N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide?
N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide has a molecular weight of 153.23 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E,4Z)-1-amino-2-methylhexa-1,4-dien-3-yl]methanimidamide is sourced from PubChem (CID 118973299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).