3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine

C9H21N5 — CID 83031840

IUPAC3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(C)C(C)CC(C)C
InChIInChI=1S/C9H21N5/c1-6(2)5-7(3)14(4)9(12)13-8(10)11/h6-7H,5H2,1-4H3,(H5,10,11,12,13)
InChIKeyCOOHQBHARLTCRU-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.56
Rot. Bonds3

About 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine

3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine (PubChem CID 83031840) has the molecular formula C9H21N5 and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine
PubChem CID83031840
Molecular FormulaC9H21N5
Molecular Weight199.30 g/mol
Exact Mass199.18
IUPAC Name3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(C)C(C)CC(C)C
InChIInChI=1S/C9H21N5/c1-6(2)5-7(3)14(4)9(12)13-8(10)11/h6-7H,5H2,1-4H3,(H5,10,11,12,13)
InChIKeyCOOHQBHARLTCRU-UHFFFAOYSA-N
XLogP0.56
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.56
H-Bond Donors ≤ 53
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 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine (CID 83031840) is 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine is [H]/N=C(\N=C(N)N)N(C)C(C)CC(C)C.
What is the InChIKey of 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine?
The InChIKey is COOHQBHARLTCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5/c1-6(2)5-7(3)14(4)9(12)13-8(10)11/h6-7H,5H2,1-4H3,(H5,10,11,12,13).
What are the key properties of 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine?
3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine has a molecular weight of 199.30 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-methyl-1-(4-methylpentan-2-yl)guanidine is sourced from PubChem (CID 83031840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).