2-but-2-enyl-3-methylbutanediimidamide

C9H18N4 — CID 150180015

IUPAC2-but-2-enyl-3-methylbutanediimidamide
SMILES[H]/N=C(\N)C(C)C(CC=CC)/C(N)=N/[H]
InChIInChI=1S/C9H18N4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-4,6-7H,5H2,1-2H3,(H3,10,11)(H3,12,13)
InChIKeyFLFFERYNNGZHJL-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.08
Rot. Bonds5

About 2-but-2-enyl-3-methylbutanediimidamide

2-but-2-enyl-3-methylbutanediimidamide (PubChem CID 150180015) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-but-2-enyl-3-methylbutanediimidamide.

Molecular Properties

Compound Name2-but-2-enyl-3-methylbutanediimidamide
PubChem CID150180015
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name2-but-2-enyl-3-methylbutanediimidamide
SMILES[H]/N=C(\N)C(C)C(CC=CC)/C(N)=N/[H]
InChIInChI=1S/C9H18N4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-4,6-7H,5H2,1-2H3,(H3,10,11)(H3,12,13)
InChIKeyFLFFERYNNGZHJL-UHFFFAOYSA-N
XLogP1.08
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.08
H-Bond Donors ≤ 54
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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Related Compounds

(1S)-cyclohex-3-ene-1-carboximidamide
CID 34179902
Cyclohex-3-ene-1-carboximidamide
CID 42614707
(6S,7S)-7-methyl-6-[(Z)-pent-3-enyl]-2-propylpentadecanimidamide
CID 88253530
3-Ethyl-4-methylocta-4,6-dienimidamide
CID 90767630
(Z)-3-methylhept-5-enimidamide
CID 146280233
5,6-Dimethylcyclohexa-2,4-diene-1-carboximidamide
CID 147988683
2-[3-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]ethanimidamide
CID 163883953
(3Z)-3-ethylidene-4-methylheptanimidamide
CID 169571149
1,3-Dimethylcyclohexa-3,5-diene-1,2-dicarboximidamide
CID 175959752
(1R)-cyclohex-3-ene-1-carboximidamide
CID 34179897
2-Cyclohex-2-en-1-ylethanimidamide
CID 55285451
2,6-Dimethylhept-5-enimidamide
CID 129983714

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-3-methylbutanediimidamide?
The IUPAC name of 2-but-2-enyl-3-methylbutanediimidamide (CID 150180015) is 2-but-2-enyl-3-methylbutanediimidamide.
What is the SMILES notation for 2-but-2-enyl-3-methylbutanediimidamide?
The canonical SMILES for 2-but-2-enyl-3-methylbutanediimidamide is [H]/N=C(\N)C(C)C(CC=CC)/C(N)=N/[H].
What is the InChIKey of 2-but-2-enyl-3-methylbutanediimidamide?
The InChIKey is FLFFERYNNGZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h3-4,6-7H,5H2,1-2H3,(H3,10,11)(H3,12,13).
What are the key properties of 2-but-2-enyl-3-methylbutanediimidamide?
2-but-2-enyl-3-methylbutanediimidamide has a molecular weight of 182.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-3-methylbutanediimidamide is sourced from PubChem (CID 150180015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).