1-(3-ethylpentan-3-yl)-2-methylguanidine

C9H21N3 — CID 65042338

IUPAC1-(3-ethylpentan-3-yl)-2-methylguanidine
SMILESCCC(CC)(CC)N/C(N)=N/C
InChIInChI=1S/C9H21N3/c1-5-9(6-2,7-3)12-8(10)11-4/h5-7H2,1-4H3,(H3,10,11,12)
InChIKeyRSUNJFYERQRNFQ-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.49
Rot. Bonds4

About 1-(3-ethylpentan-3-yl)-2-methylguanidine

1-(3-ethylpentan-3-yl)-2-methylguanidine (PubChem CID 65042338) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 1-(3-ethylpentan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethylpentan-3-yl)-2-methylguanidine
PubChem CID65042338
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name1-(3-ethylpentan-3-yl)-2-methylguanidine
SMILESCCC(CC)(CC)N/C(N)=N/C
InChIInChI=1S/C9H21N3/c1-5-9(6-2,7-3)12-8(10)11-4/h5-7H2,1-4H3,(H3,10,11,12)
InChIKeyRSUNJFYERQRNFQ-UHFFFAOYSA-N
XLogP1.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.49
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-(3-ethylpentan-3-yl)-2-methylguanidine?
The IUPAC name of 1-(3-ethylpentan-3-yl)-2-methylguanidine (CID 65042338) is 1-(3-ethylpentan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-(3-ethylpentan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-(3-ethylpentan-3-yl)-2-methylguanidine is CCC(CC)(CC)N/C(N)=N/C.
What is the InChIKey of 1-(3-ethylpentan-3-yl)-2-methylguanidine?
The InChIKey is RSUNJFYERQRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-5-9(6-2,7-3)12-8(10)11-4/h5-7H2,1-4H3,(H3,10,11,12).
What are the key properties of 1-(3-ethylpentan-3-yl)-2-methylguanidine?
1-(3-ethylpentan-3-yl)-2-methylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpentan-3-yl)-2-methylguanidine is sourced from PubChem (CID 65042338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).