1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine

C9H21N3 — CID 62358598

IUPAC1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)C(C)C(C)(C)C
InChIInChI=1S/C9H21N3/c1-7(9(2,3)4)12(6)8(10)11-5/h7H,1-6H3,(H2,10,11)
InChIKeyMIPOKTREPGGZRF-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.30
Rot. Bonds1

About 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine

1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine (PubChem CID 62358598) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine
PubChem CID62358598
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)C(C)C(C)(C)C
InChIInChI=1S/C9H21N3/c1-7(9(2,3)4)12(6)8(10)11-5/h7H,1-6H3,(H2,10,11)
InChIKeyMIPOKTREPGGZRF-UHFFFAOYSA-N
XLogP1.30
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine (CID 62358598) is 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine is C/N=C(\N)N(C)C(C)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine?
The InChIKey is MIPOKTREPGGZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-7(9(2,3)4)12(6)8(10)11-5/h7H,1-6H3,(H2,10,11).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine?
1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-1,2-dimethylguanidine is sourced from PubChem (CID 62358598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).