1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine

C13H27N3 — CID 90360688

IUPAC1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine
SMILESC=CCCCN(C)/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C13H27N3/c1-7-8-9-10-16(6)13(14-11(2)3)15-12(4)5/h7,11-12H,1,8-10H2,2-6H3,(H,14,15)
InChIKeyZDHIFBUCAIWGLA-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.65
Rot. Bonds6

About 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine

1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine (PubChem CID 90360688) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine
PubChem CID90360688
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine
SMILESC=CCCCN(C)/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C13H27N3/c1-7-8-9-10-16(6)13(14-11(2)3)15-12(4)5/h7,11-12H,1,8-10H2,2-6H3,(H,14,15)
InChIKeyZDHIFBUCAIWGLA-UHFFFAOYSA-N
XLogP2.65
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine (CID 90360688) is 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine is C=CCCCN(C)/C(=N\C(C)C)NC(C)C.
What is the InChIKey of 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine?
The InChIKey is ZDHIFBUCAIWGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-7-8-9-10-16(6)13(14-11(2)3)15-12(4)5/h7,11-12H,1,8-10H2,2-6H3,(H,14,15).
What are the key properties of 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine?
1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine has a molecular weight of 225.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-pent-4-enyl-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 90360688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).