1,2,3-trimethyl-1-prop-2-ynylguanidine

C7H13N3 — CID 87802570

IUPAC1,2,3-trimethyl-1-prop-2-ynylguanidine
SMILESC#CCN(C)/C(=N/C)NC
InChIInChI=1S/C7H13N3/c1-5-6-10(4)7(8-2)9-3/h1H,6H2,2-4H3,(H,8,9)
InChIKeyPRYSJDVCXJBSSK-UHFFFAOYSA-N
MW139.20 g/mol
LogP-0.24
Rot. Bonds1

About 1,2,3-trimethyl-1-prop-2-ynylguanidine

1,2,3-trimethyl-1-prop-2-ynylguanidine (PubChem CID 87802570) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1,2,3-trimethyl-1-prop-2-ynylguanidine.

Molecular Properties

Compound Name1,2,3-trimethyl-1-prop-2-ynylguanidine
PubChem CID87802570
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1,2,3-trimethyl-1-prop-2-ynylguanidine
SMILESC#CCN(C)/C(=N/C)NC
InChIInChI=1S/C7H13N3/c1-5-6-10(4)7(8-2)9-3/h1H,6H2,2-4H3,(H,8,9)
InChIKeyPRYSJDVCXJBSSK-UHFFFAOYSA-N
XLogP-0.24
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 5-0.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-1-prop-2-ynylguanidine?
The IUPAC name of 1,2,3-trimethyl-1-prop-2-ynylguanidine (CID 87802570) is 1,2,3-trimethyl-1-prop-2-ynylguanidine.
What is the SMILES notation for 1,2,3-trimethyl-1-prop-2-ynylguanidine?
The canonical SMILES for 1,2,3-trimethyl-1-prop-2-ynylguanidine is C#CCN(C)/C(=N/C)NC.
What is the InChIKey of 1,2,3-trimethyl-1-prop-2-ynylguanidine?
The InChIKey is PRYSJDVCXJBSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-5-6-10(4)7(8-2)9-3/h1H,6H2,2-4H3,(H,8,9).
What are the key properties of 1,2,3-trimethyl-1-prop-2-ynylguanidine?
1,2,3-trimethyl-1-prop-2-ynylguanidine has a molecular weight of 139.20 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-1-prop-2-ynylguanidine is sourced from PubChem (CID 87802570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).