acetic acid;1-ethyl-1-propan-2-ylguanidine

C8H19N3O2 — CID 174402790

IUPACacetic acid;1-ethyl-1-propan-2-ylguanidine
SMILESCC(=O)O.[H]/N=C(\N)N(CC)C(C)C
InChIInChI=1S/C6H15N3.C2H4O2/c1-4-9(5(2)3)6(7)8;1-2(3)4/h5H,4H2,1-3H3,(H3,7,8);1H3,(H,3,4)
InChIKeyJYVKCOXVEGJDCL-UHFFFAOYSA-N
MW189.26 g/mol
LogP0.70
Rot. Bonds2

About acetic acid;1-ethyl-1-propan-2-ylguanidine

acetic acid;1-ethyl-1-propan-2-ylguanidine (PubChem CID 174402790) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is acetic acid;1-ethyl-1-propan-2-ylguanidine.

Molecular Properties

Compound Nameacetic acid;1-ethyl-1-propan-2-ylguanidine
PubChem CID174402790
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC Nameacetic acid;1-ethyl-1-propan-2-ylguanidine
SMILESCC(=O)O.[H]/N=C(\N)N(CC)C(C)C
InChIInChI=1S/C6H15N3.C2H4O2/c1-4-9(5(2)3)6(7)8;1-2(3)4/h5H,4H2,1-3H3,(H3,7,8);1H3,(H,3,4)
InChIKeyJYVKCOXVEGJDCL-UHFFFAOYSA-N
XLogP0.70
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 acetic acid;1-ethyl-1-propan-2-ylguanidine?
The IUPAC name of acetic acid;1-ethyl-1-propan-2-ylguanidine (CID 174402790) is acetic acid;1-ethyl-1-propan-2-ylguanidine.
What is the SMILES notation for acetic acid;1-ethyl-1-propan-2-ylguanidine?
The canonical SMILES for acetic acid;1-ethyl-1-propan-2-ylguanidine is CC(=O)O.[H]/N=C(\N)N(CC)C(C)C.
What is the InChIKey of acetic acid;1-ethyl-1-propan-2-ylguanidine?
The InChIKey is JYVKCOXVEGJDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3.C2H4O2/c1-4-9(5(2)3)6(7)8;1-2(3)4/h5H,4H2,1-3H3,(H3,7,8);1H3,(H,3,4).
What are the key properties of acetic acid;1-ethyl-1-propan-2-ylguanidine?
acetic acid;1-ethyl-1-propan-2-ylguanidine has a molecular weight of 189.26 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-ethyl-1-propan-2-ylguanidine is sourced from PubChem (CID 174402790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).