2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine

C9H19N3 — CID 103517453

IUPAC2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine
SMILESCC(C)=CC/N=C(\N)NC(C)C
InChIInChI=1S/C9H19N3/c1-7(2)5-6-11-9(10)12-8(3)4/h5,8H,6H2,1-4H3,(H3,10,11,12)
InChIKeyPAQUNXJBZXIBAO-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.27
Rot. Bonds3

About 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine

2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine (PubChem CID 103517453) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine
PubChem CID103517453
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine
SMILESCC(C)=CC/N=C(\N)NC(C)C
InChIInChI=1S/C9H19N3/c1-7(2)5-6-11-9(10)12-8(3)4/h5,8H,6H2,1-4H3,(H3,10,11,12)
InChIKeyPAQUNXJBZXIBAO-UHFFFAOYSA-N
XLogP1.27
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
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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Related Compounds

1-(5-Aminopentyl)-3-(3-methylbut-2-enyl)guanidine
CID 9990774
Guanidine, N-(4-aminobutyl)-N'-(3-methyl-2-buten-1-yl)-
CID 10081459
Pterogynidine
CID 10035557
1-(4-Carbamimidamidobutyl)-3-(3-methylbut-2-en-1-yl)guanidine
CID 44221328
1-[3-[(3-Aminopropyl)amino]propyl]-3-(3-methylbut-2-en-1-yl)guanidine
CID 44222464
N,N'''-butane-1,4-diylbis[3-(3-methylbut-2-en-1-yl)guanidine]
CID 45266946
1,2,3-Tris(3-methylbut-2-enyl)guanidine
CID 14781546
N-prenylagmatine
CID 25203666
N-(3-methylbut-2-enyl)-4,5-dihydro-1H-imidazol-2-amine
CID 426167
1-(4-Carbamimidamidobutyl)-2-(3-methylbut-2-enyl)guanidine
CID 176524139
2,3-Di(propan-2-yl)-1,1-bis(prop-2-enyl)guanidine
CID 11528677
N-(3-methylbut-2-enyl)-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 24195406

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine (CID 103517453) is 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine is CC(C)=CC/N=C(\N)NC(C)C.
What is the InChIKey of 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine?
The InChIKey is PAQUNXJBZXIBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3/c1-7(2)5-6-11-9(10)12-8(3)4/h5,8H,6H2,1-4H3,(H3,10,11,12).
What are the key properties of 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine?
2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine has a molecular weight of 169.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 103517453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).