2-(5-methyl-4-propan-2-ylhexyl)guanidine

C11H25N3 — CID 18721936

IUPAC2-(5-methyl-4-propan-2-ylhexyl)guanidine
SMILESCC(C)C(CCCN=C(N)N)C(C)C
InChIInChI=1S/C11H25N3/c1-8(2)10(9(3)4)6-5-7-14-11(12)13/h8-10H,5-7H2,1-4H3,(H4,12,13,14)
InChIKeyBYHNDSLAEYCNNH-UHFFFAOYSA-N
MW199.34 g/mol
LogP1.97
Rot. Bonds6

About 2-(5-methyl-4-propan-2-ylhexyl)guanidine

2-(5-methyl-4-propan-2-ylhexyl)guanidine (PubChem CID 18721936) has the molecular formula C11H25N3 and a molecular weight of 199.34 g/mol. Its IUPAC name is 2-(5-methyl-4-propan-2-ylhexyl)guanidine.

Molecular Properties

Compound Name2-(5-methyl-4-propan-2-ylhexyl)guanidine
PubChem CID18721936
Molecular FormulaC11H25N3
Molecular Weight199.34 g/mol
Exact Mass199.20
IUPAC Name2-(5-methyl-4-propan-2-ylhexyl)guanidine
SMILESCC(C)C(CCCN=C(N)N)C(C)C
InChIInChI=1S/C11H25N3/c1-8(2)10(9(3)4)6-5-7-14-11(12)13/h8-10H,5-7H2,1-4H3,(H4,12,13,14)
InChIKeyBYHNDSLAEYCNNH-UHFFFAOYSA-N
XLogP1.97
TPSA64.40 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 ≤ 51.97
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-propan-2-ylhexyl)guanidine?
The IUPAC name of 2-(5-methyl-4-propan-2-ylhexyl)guanidine (CID 18721936) is 2-(5-methyl-4-propan-2-ylhexyl)guanidine.
What is the SMILES notation for 2-(5-methyl-4-propan-2-ylhexyl)guanidine?
The canonical SMILES for 2-(5-methyl-4-propan-2-ylhexyl)guanidine is CC(C)C(CCCN=C(N)N)C(C)C.
What is the InChIKey of 2-(5-methyl-4-propan-2-ylhexyl)guanidine?
The InChIKey is BYHNDSLAEYCNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3/c1-8(2)10(9(3)4)6-5-7-14-11(12)13/h8-10H,5-7H2,1-4H3,(H4,12,13,14).
What are the key properties of 2-(5-methyl-4-propan-2-ylhexyl)guanidine?
2-(5-methyl-4-propan-2-ylhexyl)guanidine has a molecular weight of 199.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-propan-2-ylhexyl)guanidine is sourced from PubChem (CID 18721936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).