1,1-bis(3-methylbutyl)guanidine

C11H25N3 — CID 103670835

IUPAC1,1-bis(3-methylbutyl)guanidine
SMILES[H]/N=C(\N)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C11H25N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H3,12,13)
InChIKeyAUCZPRCALJHFCE-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.27
Rot. Bonds6

About 1,1-bis(3-methylbutyl)guanidine

1,1-bis(3-methylbutyl)guanidine (PubChem CID 103670835) has the molecular formula C11H25N3 and a molecular weight of 199.34 g/mol. Its IUPAC name is 1,1-bis(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1,1-bis(3-methylbutyl)guanidine
PubChem CID103670835
Molecular FormulaC11H25N3
Molecular Weight199.34 g/mol
Exact Mass199.20
IUPAC Name1,1-bis(3-methylbutyl)guanidine
SMILES[H]/N=C(\N)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C11H25N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H3,12,13)
InChIKeyAUCZPRCALJHFCE-UHFFFAOYSA-N
XLogP2.27
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-methylbutyl)guanidine?
The IUPAC name of 1,1-bis(3-methylbutyl)guanidine (CID 103670835) is 1,1-bis(3-methylbutyl)guanidine.
What is the SMILES notation for 1,1-bis(3-methylbutyl)guanidine?
The canonical SMILES for 1,1-bis(3-methylbutyl)guanidine is [H]/N=C(\N)N(CCC(C)C)CCC(C)C.
What is the InChIKey of 1,1-bis(3-methylbutyl)guanidine?
The InChIKey is AUCZPRCALJHFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H3,12,13).
What are the key properties of 1,1-bis(3-methylbutyl)guanidine?
1,1-bis(3-methylbutyl)guanidine has a molecular weight of 199.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-methylbutyl)guanidine is sourced from PubChem (CID 103670835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).