2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine

C13H24ClN3 — CID 123614518

IUPAC2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine
SMILESCCC(C)/N=C(\N)N(C)C(C)C=CC(C)=CCl
InChIInChI=1S/C13H24ClN3/c1-6-11(3)16-13(15)17(5)12(4)8-7-10(2)9-14/h7-9,11-12H,6H2,1-5H3,(H2,15,16)
InChIKeySSYZXGDOSXPCQG-UHFFFAOYSA-N
MW257.81 g/mol
LogP3.12
Rot. Bonds5

About 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine

2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine (PubChem CID 123614518) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine.

Molecular Properties

Compound Name2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine
PubChem CID123614518
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine
SMILESCCC(C)/N=C(\N)N(C)C(C)C=CC(C)=CCl
InChIInChI=1S/C13H24ClN3/c1-6-11(3)16-13(15)17(5)12(4)8-7-10(2)9-14/h7-9,11-12H,6H2,1-5H3,(H2,15,16)
InChIKeySSYZXGDOSXPCQG-UHFFFAOYSA-N
XLogP3.12
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 53.12
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine
CID 169233258

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine?
The IUPAC name of 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine (CID 123614518) is 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine.
What is the SMILES notation for 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine?
The canonical SMILES for 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine is CCC(C)/N=C(\N)N(C)C(C)C=CC(C)=CCl.
What is the InChIKey of 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine?
The InChIKey is SSYZXGDOSXPCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-6-11(3)16-13(15)17(5)12(4)8-7-10(2)9-14/h7-9,11-12H,6H2,1-5H3,(H2,15,16).
What are the key properties of 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine?
2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine has a molecular weight of 257.81 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-(6-chloro-5-methylhexa-3,5-dien-2-yl)-1-methylguanidine is sourced from PubChem (CID 123614518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).