N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide

C8H17N3 — CID 90453679

IUPACN'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide
SMILESCC(/C=C/NC(C)C)/N=C/N
InChIInChI=1S/C8H17N3/c1-7(2)10-5-4-8(3)11-6-9/h4-8,10H,1-3H3,(H2,9,11)/b5-4+
InChIKeyDPBSRJXGSCSHDA-SNAWJCMRSA-N
MW155.24 g/mol
LogP0.87
Rot. Bonds4

About N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide

N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide (PubChem CID 90453679) has the molecular formula C8H17N3 and a molecular weight of 155.24 g/mol. Its IUPAC name is N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide
PubChem CID90453679
Molecular FormulaC8H17N3
Molecular Weight155.24 g/mol
Exact Mass155.14
IUPAC NameN'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide
SMILESCC(/C=C/NC(C)C)/N=C/N
InChIInChI=1S/C8H17N3/c1-7(2)10-5-4-8(3)11-6-9/h4-8,10H,1-3H3,(H2,9,11)/b5-4+
InChIKeyDPBSRJXGSCSHDA-SNAWJCMRSA-N
XLogP0.87
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.87
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide?
The IUPAC name of N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide (CID 90453679) is N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide.
What is the SMILES notation for N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide?
The canonical SMILES for N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide is CC(/C=C/NC(C)C)/N=C/N.
What is the InChIKey of N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide?
The InChIKey is DPBSRJXGSCSHDA-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H17N3/c1-7(2)10-5-4-8(3)11-6-9/h4-8,10H,1-3H3,(H2,9,11)/b5-4+.
What are the key properties of N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide?
N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide has a molecular weight of 155.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-(propan-2-ylamino)but-3-en-2-yl]methanimidamide is sourced from PubChem (CID 90453679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).